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Chemical ID: 5918978
Chemical ID:
5918978
Name [?]:
N-benzyl-2-(ethylcarbamoyl-(tetrahydrofuran-2-ylmethyl)amino)-N-[(5-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCNC(=O)N(CC1CCCO1)CC(=O)N(Cc2ccccc2)Cc3ccc(s3)C
InChi [?]:
InChI=1/C23H31N3O3S/c1-3-24-23(28)26(15-20-10-7-13-29-20)17-22(27)25(14-19-8-5-4-6-9-19)16-21-12-11-18(2)30-21/h4-6,8-9,11-12,20H,3,7,10,13-17H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,30,2,21,20,22,10,19,23,9,27,26,11,17,7,24,13,28,18,8,25,14,4,3,16,6,15,5,12,29/E:(5,6)(8,9)/rA:30cCCNCONCCCCCOCCONCCCCCCCCCCCCSC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;s8s11;s6;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s16;s24;d25;s26;d27;s25s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7234 |
Area: | 664.948 |
Solvation: | -4.90028 |
Coulombic: | -56.3967 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 429.577 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.92 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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