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Chemical ID: 6033453

COc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCc3ccc4c(c3)OCO4)C5CC5

Chemical ID:

6033453

Name [?]:

N-[[4-(benzo[1,3]dioxol-5-ylmethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]-N-cyclopropyl-4-methoxy-benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCc3ccc4c(c3)OCO4)C5CC5

InChi [?]:

InChI=1/C26H26N4O6S/c1-34-20-7-3-17(4-8-20)25(33)30(19-5-6-19)13-24(32)29-26-28-18(14-37-26)11-23(31)27-12-16-2-9-21-22(10-16)36-15-35-21/h2-4,7-10,14,19H,5-6,11-13,15H2,1H3,(H,27,31)(H,28,29,32)

InChi Info:

AuxInfo=1/1/N:1,27,5,7,36,37,4,8,28,31,21,25,12,19,33,26,6,18,35,3,29,30,22,13,9,16,24,17,15,11,23,14,10,2,34,32,20/E:(3,4)(5,6)(7,8)/rA:37nCOCCCCCCCONCCONCNCCSCCONCCCCCCCOCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s30;s32;s29s33;s11;s35;s35s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₆S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	10.883
Area:	772.851
Solvation:	-8.43829
Coulombic:	-84.5366

Bond Count [?]

All:	41
Single:	30
Double:	11
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	522.574
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.35
LogP (Chemaxon):	2.55

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value