N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide

C19H19ClN4O2S — CID 55977431

IUPACN-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESO=C(NCCCCn1ccnc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C19H19ClN4O2S/c20-15-6-5-14(12-16(15)23-19(26)17-4-3-11-27-17)18(25)22-7-1-2-9-24-10-8-21-13-24/h3-6,8,10-13H,1-2,7,9H2,(H,22,25)(H,23,26)
InChIKeyDBQYAMSMVNHSOU-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.06
Rot. Bonds8

About N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide

N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide (PubChem CID 55977431) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide
PubChem CID55977431
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC NameN-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESO=C(NCCCCn1ccnc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C19H19ClN4O2S/c20-15-6-5-14(12-16(15)23-19(26)17-4-3-11-27-17)18(25)22-7-1-2-9-24-10-8-21-13-24/h3-6,8,10-13H,1-2,7,9H2,(H,22,25)(H,23,26)
InChIKeyDBQYAMSMVNHSOU-UHFFFAOYSA-N
XLogP4.06
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-imidazol-1-ylbutyl)thiophene-2-carboxamide
CID 13371093
N-(6-imidazol-1-ylhexyl)thiophene-2-carboxamide
CID 110442375
N-[2-chloro-5-[3-(2,5-dioxopyrrolidin-1-yl)propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 56558502
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
N-[2-chloro-5-(2-piperazin-1-ylethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 119447731
N-[2-chloro-5-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55720301
N-[2-chloro-5-(pyridin-3-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 26591240
N-[2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55339455
N-[2-chloro-5-[(3-chlorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 46798645
N-[2-chloro-5-[2-(2,6-dimethylmorpholin-4-yl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 43044364
N-(3-imidazol-1-ylpropyl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 30944474
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide (CID 55977431) is N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide is O=C(NCCCCn1ccnc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is DBQYAMSMVNHSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c20-15-6-5-14(12-16(15)23-19(26)17-4-3-11-27-17)18(25)22-7-1-2-9-24-10-8-21-13-24/h3-6,8,10-13H,1-2,7,9H2,(H,22,25)(H,23,26).
What are the key properties of N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 402.91 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-imidazol-1-ylbutylcarbamoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55977431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).