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Chemical ID: 5554887
Chemical ID:
5554887
Name [?]:
N-[[[3-ethoxypropylcarbamoyl-(4-methoxyphenyl)-methyl]-(2-thienylmethyl)carbamoyl]methyl]acetamide
SMILES [?]:
CCOCCCNC(=O)C(c1ccc(cc1)OC)N(Cc2cccs2)C(=O)CNC(=O)C
InChi [?]:
InChI=1/C23H31N3O5S/c1-4-31-13-6-12-24-23(29)22(18-8-10-19(30-3)11-9-18)26(16-20-7-5-14-32-20)21(28)15-25-17(2)27/h5,7-11,14,22H,4,6,12-13,15-16H2,1-3H3,(H,24,29)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,32,18,2,23,5,22,12,16,13,15,6,4,24,28,20,30,11,14,21,26,10,8,7,29,19,31,27,9,17,3,25/E:(8,9)(10,11)/rA:32cCCOCCCNCOCCCCCCCOCNCCCCCSCOCNCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;s10;s19;s20;d21;s22;d23;s21s24;s19;d26;s26;s28;s29;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O5S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5424 |
Area: | 708.523 |
Solvation: | -7.17068 |
Coulombic: | -73.3843 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 461.575 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.05 |
LogP (Chemaxon): | 0.45 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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