3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide

C25H22Cl3N5O2S — CID 18376921

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CNCCCn2ccnc2)c1Cl
InChIInChI=1S/C25H22Cl3N5O2S/c26-17-2-5-19(6-3-17)31-24(34)20-12-18(27)4-7-21(20)32-25(35)23-22(28)16(14-36-23)13-29-8-1-10-33-11-9-30-15-33/h2-7,9,11-12,14-15,29H,1,8,10,13H2,(H,31,34)(H,32,35)
InChIKeySGUFDEKHCMVEHV-UHFFFAOYSA-N
MW562.91 g/mol
LogP6.59
Rot. Bonds10

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide (PubChem CID 18376921) has the molecular formula C25H22Cl3N5O2S and a molecular weight of 562.91 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide
PubChem CID18376921
Molecular FormulaC25H22Cl3N5O2S
Molecular Weight562.91 g/mol
Exact Mass561.06
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CNCCCn2ccnc2)c1Cl
InChIInChI=1S/C25H22Cl3N5O2S/c26-17-2-5-19(6-3-17)31-24(34)20-12-18(27)4-7-21(20)32-25(35)23-22(28)16(14-36-23)13-29-8-1-10-33-11-9-30-15-33/h2-7,9,11-12,14-15,29H,1,8,10,13H2,(H,31,34)(H,32,35)
InChIKeySGUFDEKHCMVEHV-UHFFFAOYSA-N
XLogP6.59
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.91
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropyridin-2-yl)-2-[((4-((4-methylpiperazin-1-yl)methyl)chlorothiophen-2-yl)carbonyl)amino]-5-chlorobenzamide
CID 16731823
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-imidazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376618
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-5-(1H-imidazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376827
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-1,2,3-triazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376882
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376976
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)thiophene-2-carboxamide
CID 18377003
Azole, 8
CID 53348138
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide
CID 44565787
5-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclopentyl)thiophene-2-carboxamide
CID 11248439
5-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclohexyl)thiophene-2-carboxamide
CID 11397605
(S,E)-N-((1-(4-(1H-imidazol-1-yl)benzoyl)pyrrolidin-3-yl)methyl)-2-(5-chlorothiophen-2-yl)ethenesulfonamide
CID 11477087
Acetamide, N-(2-benzoyl-4-chlorophenyl)-2-(1H-imidazol-2-ylthio)-, monohydrochloride
CID 3080479

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide (CID 18376921) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CNCCCn2ccnc2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide?
The InChIKey is SGUFDEKHCMVEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3N5O2S/c26-17-2-5-19(6-3-17)31-24(34)20-12-18(27)4-7-21(20)32-25(35)23-22(28)16(14-36-23)13-29-8-1-10-33-11-9-30-15-33/h2-7,9,11-12,14-15,29H,1,8,10,13H2,(H,31,34)(H,32,35).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide has a molecular weight of 562.91 g/mol, XLogP of 6.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-[(3-imidazol-1-ylpropylamino)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).