2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide

C21H19N5OS2 — CID 86945432

IUPAC2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NC(C)c2nc(-c3ccncc3)cs2)n1-c1ccccc1
InChIInChI=1S/C21H19N5OS2/c1-14(20-25-17(13-29-20)15-8-10-22-11-9-15)24-19(27)18-12-23-21(28-2)26(18)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,24,27)
InChIKeyVAASDMQVSRDSEF-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.60
Rot. Bonds6

About 2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide

2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide (PubChem CID 86945432) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide
PubChem CID86945432
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NC(C)c2nc(-c3ccncc3)cs2)n1-c1ccccc1
InChIInChI=1S/C21H19N5OS2/c1-14(20-25-17(13-29-20)15-8-10-22-11-9-15)24-19(27)18-12-23-21(28-2)26(18)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,24,27)
InChIKeyVAASDMQVSRDSEF-UHFFFAOYSA-N
XLogP4.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide with MolForge

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Related Compounds

N-butan-2-yl-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 46813286
N-[1-(3-acetamidophenyl)ethyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 46402331
N-(4-acetyl-1,3-thiazol-2-yl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 51248191
N-(6-methyl-2-pyridinyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 46674108
1-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 95760159
2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 95337619
2-(3-methylbutylsulfanyl)-N-[(1R)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 95337620
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
3-methoxy-5-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 86945459
1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide
CID 86945618
N-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 95615858
2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 47110159

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide?
The IUPAC name of 2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide (CID 86945432) is 2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide?
The canonical SMILES for 2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide is CSc1ncc(C(=O)NC(C)c2nc(-c3ccncc3)cs2)n1-c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide?
The InChIKey is VAASDMQVSRDSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-14(20-25-17(13-29-20)15-8-10-22-11-9-15)24-19(27)18-12-23-21(28-2)26(18)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,24,27).
What are the key properties of 2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide?
2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-phenyl-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 86945432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).