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Chemical ID: 5992467

CN(C)c1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccc5c(c4)OCO5

Chemical ID:

5992467

Name [?]:

1-benzo[1,3]dioxol-5-ylcarbonyl-N-[5-(4-dimethylaminophenyl)-1,3,4-thiadiazol-2-yl]-pyrrolidine-2-carboxamide

SMILES [?]:

CN(C)c1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C23H23N5O4S/c1-27(2)16-8-5-14(6-9-16)21-25-26-23(33-21)24-20(29)17-4-3-11-28(17)22(30)15-7-10-18-19(12-15)32-13-31-18/h5-10,12,17H,3-4,11,13H2,1-2H3,(H,24,26,29)

InChi Info:

AuxInfo=1/1/N:1,3,20,19,6,8,26,5,9,27,21,30,32,7,25,4,18,28,29,16,10,23,13,15,11,12,2,22,17,24,33,31,14/E:(1,2)(5,6)(8,9)/rA:33cCNCCCCCCCCNNCSNCOCCCCNCOCCCCCCOCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s13;s15;d16;s16;s18;s19;s20;s18s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃N₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7877
Area:	694.222
Solvation:	-6.56781
Coulombic:	-63.7907

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	465.526
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.07
LogP (Chemaxon):	2.96

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value