N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide

C23H22N4O3S2 — CID 87230314

IUPACN-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide
SMILESO=C(CC(=O)Nc1ccccc1C(=O)C1CCCC1)Nc1ncc(Sc2ccccn2)s1
InChIInChI=1S/C23H22N4O3S2/c28-18(26-17-10-4-3-9-16(17)22(30)15-7-1-2-8-15)13-19(29)27-23-25-14-21(32-23)31-20-11-5-6-12-24-20/h3-6,9-12,14-15H,1-2,7-8,13H2,(H,26,28)(H,25,27,29)
InChIKeyGSCNPZZSWCIUSQ-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.03
Rot. Bonds8

About N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide

N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide (PubChem CID 87230314) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide.

Molecular Properties

Compound NameN-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide
PubChem CID87230314
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC NameN-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide
SMILESO=C(CC(=O)Nc1ccccc1C(=O)C1CCCC1)Nc1ncc(Sc2ccccn2)s1
InChIInChI=1S/C23H22N4O3S2/c28-18(26-17-10-4-3-9-16(17)22(30)15-7-1-2-8-15)13-19(29)27-23-25-14-21(32-23)31-20-11-5-6-12-24-20/h3-6,9-12,14-15H,1-2,7-8,13H2,(H,26,28)(H,25,27,29)
InChIKeyGSCNPZZSWCIUSQ-UHFFFAOYSA-N
XLogP5.03
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
CID 59732810
2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 87230220
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
N-[2-(cyclopentanecarbonyl)phenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 95981194
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea
CID 59732687
2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 6990965
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59733051
2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87230424
N'-[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87231084
6-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
CID 161326479
N-[2-(cyclopropanecarbonyl)phenyl]acetamide
CID 102044050
methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59732921

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide?
The IUPAC name of N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide (CID 87230314) is N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide.
What is the SMILES notation for N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide?
The canonical SMILES for N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide is O=C(CC(=O)Nc1ccccc1C(=O)C1CCCC1)Nc1ncc(Sc2ccccn2)s1.
What is the InChIKey of N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide?
The InChIKey is GSCNPZZSWCIUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c28-18(26-17-10-4-3-9-16(17)22(30)15-7-1-2-8-15)13-19(29)27-23-25-14-21(32-23)31-20-11-5-6-12-24-20/h3-6,9-12,14-15H,1-2,7-8,13H2,(H,26,28)(H,25,27,29).
What are the key properties of N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide?
N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide has a molecular weight of 466.59 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentanecarbonyl)phenyl]-N'-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)propanediamide is sourced from PubChem (CID 87230314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).