N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate

C45H46Cl2N8O6S2 — CID 87317118

IUPACN-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate
SMILESCCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(C(=O)NCCC(=O)OCC)cc2)s1.CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(C(N)=O)cc2)s1
InChIInChI=1S/C25H27ClN4O4S.C20H19ClN4O2S/c1-3-5-16-30(24(33)19-8-6-7-9-20(19)26)25-29-28-23(35-25)18-12-10-17(11-13-18)22(32)27-15-14-21(31)34-4-2;1-2-3-12-25(19(27)15-6-4-5-7-16(15)21)20-24-23-18(28-20)14-10-8-13(9-11-14)17(22)26/h6-13H,3-5,14-16H2,1-2H3,(H,27,32);4-11H,2-3,12H2,1H3,(H2,22,26)
InChIKeyLCACWHBNCBSRPW-UHFFFAOYSA-N
MW929.95 g/mol
LogP9.39
Rot. Bonds18

About N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate

N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate (PubChem CID 87317118) has the molecular formula C45H46Cl2N8O6S2 and a molecular weight of 929.95 g/mol. Its IUPAC name is N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound NameN-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate
PubChem CID87317118
Molecular FormulaC45H46Cl2N8O6S2
Molecular Weight929.95 g/mol
Exact Mass928.24
IUPAC NameN-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate
SMILESCCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(C(=O)NCCC(=O)OCC)cc2)s1.CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(C(N)=O)cc2)s1
InChIInChI=1S/C25H27ClN4O4S.C20H19ClN4O2S/c1-3-5-16-30(24(33)19-8-6-7-9-20(19)26)25-29-28-23(35-25)18-12-10-17(11-13-18)22(32)27-15-14-21(31)34-4-2;1-2-3-12-25(19(27)15-6-4-5-7-16(15)21)20-24-23-18(28-20)14-10-8-13(9-11-14)17(22)26/h6-13H,3-5,14-16H2,1-2H3,(H,27,32);4-11H,2-3,12H2,1H3,(H2,22,26)
InChIKeyLCACWHBNCBSRPW-UHFFFAOYSA-N
XLogP9.39
TPSA190.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.95
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate with MolForge

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Related Compounds

3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoic acid;2-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-phenylethyl)benzamide
CID 87317291
N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390915
N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390901
2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid
CID 174634907
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
N-butyl-2-(2-chlorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 174634834
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 43812677
N-butyl-2-methoxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230606
N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230545
1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 45377937
ethyl 3-[3-[(2-chlorobenzoyl)amino]propanoylamino]propanoate
CID 91637595
pentyl 3-[(2-chlorobenzoyl)amino]propanoate
CID 91716440

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate?
The IUPAC name of N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate (CID 87317118) is N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate.
What is the SMILES notation for N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate?
The canonical SMILES for N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate is CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(C(=O)NCCC(=O)OCC)cc2)s1.CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(C(N)=O)cc2)s1.
What is the InChIKey of N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate?
The InChIKey is LCACWHBNCBSRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4S.C20H19ClN4O2S/c1-3-5-16-30(24(33)19-8-6-7-9-20(19)26)25-29-28-23(35-25)18-12-10-17(11-13-18)22(32)27-15-14-21(31)34-4-2;1-2-3-12-25(19(27)15-6-4-5-7-16(15)21)20-24-23-18(28-20)14-10-8-13(9-11-14)17(22)26/h6-13H,3-5,14-16H2,1-2H3,(H,27,32);4-11H,2-3,12H2,1H3,(H2,22,26).
What are the key properties of N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate?
N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate has a molecular weight of 929.95 g/mol, XLogP of 9.39, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 87317118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).