Chemical ID: 5915362

c1ccc(cc1)CN(Cc2cccs2)C(=O)CN(CCN3CCOCC3)C(=O)C=Cc4ccccc4
Chemical ID:
5915362
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-(2-morpholinoethyl)-3-phenyl-prop-2-enamide
SMILES [?]:
c1ccc(cc1)CN(Cc2cccs2)C(=O)CN(CCN3CCOCC3)C(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C29H33N3O3S/c33-28(14-13-25-8-3-1-4-9-25)31(16-15-30-17-19-35-20-18-30)24-29(34)32(23-27-12-7-21-36-27)22-26-10-5-2-6-11-26/h1-14,21H,15-20,22-24H2
InChi Info:
AuxInfo=1/0/N:34,1,33,35,2,6,12,32,36,3,5,11,30,29,20,19,22,26,23,25,13,7,9,17,31,4,10,27,15,21,18,8,28,16,24,14/E:(3,4)(5,6)(8,9)(10,11)(17,18)(19,20)/rA:36nCCCCCCCNCCCCCSCOCNCCNCCOCCCOCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;s10s13;s8;d15;s15;s17;s18;s19;s20;s21;s22;s23;s24;s21s25;s18;d27;s27;w29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H33N3O3S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:12.91
Area:754.823
Solvation:-5.96057
Coulombic:-49.5845
Bond Count [?]
All:39
Single:28
Double:11
Rotors:13
Chiral:1
Rigid Segments:10
Chemical Properties
Molecular Weight:503.657
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.09
LogP (Chemaxon):3.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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