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Chemical ID: 5984120

c1ccc(cc1)CC(C(=O)Nc2nnc(s2)c3cccc(c3)Cl)NC(=O)c4ccc5c(c4)OCO5

Chemical ID:

5984120

Name [?]:

N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-phenyl-ethyl]benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

c1ccc(cc1)CC(C(=O)Nc2nnc(s2)c3cccc(c3)Cl)NC(=O)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C25H19ClN4O4S/c26-18-8-4-7-17(12-18)24-29-30-25(35-24)28-23(32)19(11-15-5-2-1-3-6-15)27-22(31)16-9-10-20-21(13-16)34-14-33-20/h1-10,12-13,19H,11,14H2,(H,27,31)(H,28,30,32)

InChi Info:

AuxInfo=1/1/N:1,2,6,19,3,5,18,20,28,29,7,22,32,34,4,27,17,21,8,30,31,25,9,15,12,23,24,11,14,13,26,10,35,33,16/E:(2,3)(5,6)/rA:35cCCCCCCCCCONCNNCSCCCCCCClNCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;s8;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₉ClN₄O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.6096
Area:	728.403
Solvation:	-5.60052
Coulombic:	-65.2068

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	506.962
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.7
LogP (Chemaxon):	4.67

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