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Chemical ID: 3914634
Chemical ID:
3914634
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-N-[cyclohexylcarbamoyl-(o-tolyl)methyl]-thiophene-2-carboxamide
SMILES [?]:
Cc1ccccc1C(C(=O)NC2CCCCC2)N(Cc3ccc4c(c3)OCO4)C(=O)c5cccs5
InChi [?]:
InChI=1/C28H30N2O4S/c1-19-8-5-6-11-22(19)26(27(31)29-21-9-3-2-4-10-21)30(28(32)25-12-7-15-35-25)17-20-13-14-23-24(16-20)34-18-33-23/h5-8,11-16,21,26H,2-4,9-10,17-18H2,1H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,4,5,33,3,13,17,6,32,21,22,34,25,19,27,2,20,12,7,23,24,31,8,9,29,11,18,10,30,28,26,35/E:(3,4)(9,10)/rA:35cCCCCCCCCCONCCCCCCNCCCCCCCOCOCOCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s8;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s18;d29;s29;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9065 |
Area: | 654.608 |
Solvation: | -4.4587 |
Coulombic: | -59.2931 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 490.615 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.07 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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