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Chemical ID: 5915362
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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