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Chemical ID: 5920850
Chemical ID:
5920850
Name [?]:
N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-2-fluoro-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)c4ccccc4F
InChi [?]:
InChI=1/C26H27FN2O4S/c1-3-11-28(26(31)20-6-4-5-7-21(20)27)16-25(30)29(15-24-18(2)10-12-34-24)14-19-8-9-22-23(13-19)33-17-32-22/h4-10,12-13H,3,11,14-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,30,31,29,32,11,12,22,3,23,15,9,19,5,17,21,10,28,33,13,14,20,6,26,34,4,8,7,27,18,16,24/rA:34nCCCNCCONCCCCCCCOCOCCCCCSCCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s21;s4;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27FN2O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1602 |
Area: | 666.327 |
Solvation: | -6.49798 |
Coulombic: | -54.8896 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 482.568 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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