Chemical ID: 6023264

C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4ccc5ccccc5c4
Chemical ID:
6023264
Name [?]:
N-allyl-N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]naphthalene-2-carboxamide
SMILES [?]:
C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C29H26N2O4S/c1-2-13-30(29(33)24-11-10-22-6-3-4-7-23(22)16-24)19-28(32)31(18-25-8-5-14-36-25)17-21-9-12-26-27(15-21)35-20-34-26/h2-12,14-16H,1,13,17-20H2
InChi Info:
AuxInfo=1/0/N:1,2,32,33,22,31,34,21,11,29,28,12,3,23,15,36,9,19,5,17,10,30,35,27,20,13,14,6,25,4,8,7,26,18,16,24/rA:36nCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCCCCC/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;d28;s29;s30;d31;s32;d33;d30s34;d27s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H26N2O4S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:12.4078
Area:706.955
Solvation:-5.26604
Coulombic:-54.4867
Bond Count [?]
All:40
Single:27
Double:13
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:498.594
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.0
LogP (Chemaxon):4.76

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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