5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide

C21H17ClN6OS — CID 87222115

IUPAC5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
SMILESN#CNC1C=CC=CN1c1ccc(-n2cnc(CNC(=O)c3ccc(Cl)s3)c2)cc1
InChIInChI=1S/C21H17ClN6OS/c22-19-9-8-18(30-19)21(29)24-11-15-12-27(14-26-15)16-4-6-17(7-5-16)28-10-2-1-3-20(28)25-13-23/h1-10,12,14,20,25H,11H2,(H,24,29)
InChIKeyMBONHZMEGRKJOF-UHFFFAOYSA-N
MW436.93 g/mol
LogP3.80
Rot. Bonds6

About 5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 87222115) has the molecular formula C21H17ClN6OS and a molecular weight of 436.93 g/mol. Its IUPAC name is 5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID87222115
Molecular FormulaC21H17ClN6OS
Molecular Weight436.93 g/mol
Exact Mass436.09
IUPAC Name5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
SMILESN#CNC1C=CC=CN1c1ccc(-n2cnc(CNC(=O)c3ccc(Cl)s3)c2)cc1
InChIInChI=1S/C21H17ClN6OS/c22-19-9-8-18(30-19)21(29)24-11-15-12-27(14-26-15)16-4-6-17(7-5-16)28-10-2-1-3-20(28)25-13-23/h1-10,12,14,20,25H,11H2,(H,24,29)
InChIKeyMBONHZMEGRKJOF-UHFFFAOYSA-N
XLogP3.80
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[4-(2-hydroxy-2H-pyridin-1-yl)phenyl]imidazol-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 163683076
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide;methane
CID 159457229
5-chloro-N-[[1-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 24986898
N-[[1-(4-amino-2-fluorophenyl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 69236234
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)-2-(6-oxo-1H-pyridin-3-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 24760753
5-chloro-N-cyanothiophene-2-carboxamide
CID 79194794
4-chloro-N-[[1-[4-(2-oxo-1H-pyridin-3-yl)phenyl]imidazol-4-yl]methyl]benzamide
CID 90748361
4-amino-1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]imidazol-1-yl]phenyl]pyrimidin-2-one
CID 159723367
2-[1-(4-chlorophenyl)imidazol-4-yl]acetic acid
CID 82476530
N-[(4-bromophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62276684
N-[(4-aminophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62278190
5-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide
CID 91888242

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide (CID 87222115) is 5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide is N#CNC1C=CC=CN1c1ccc(-n2cnc(CNC(=O)c3ccc(Cl)s3)c2)cc1.
What is the InChIKey of 5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is MBONHZMEGRKJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6OS/c22-19-9-8-18(30-19)21(29)24-11-15-12-27(14-26-15)16-4-6-17(7-5-16)28-10-2-1-3-20(28)25-13-23/h1-10,12,14,20,25H,11H2,(H,24,29).
What are the key properties of 5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 436.93 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-[4-[2-(cyanoamino)-2H-pyridin-1-yl]phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 87222115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).