1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea

C16H18N4O4S2 — CID 87230281

IUPAC1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
SMILESCS(=O)(=O)c1cnc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)s1
InChIInChI=1S/C16H18N4O4S2/c1-26(23,24)13-9-18-16(25-13)20-15(22)19-11-6-7-17-12(8-11)14(21)10-4-2-3-5-10/h6-10H,2-5H2,1H3,(H2,17,18,19,20,22)
InChIKeyGFLQZGXESCNEFI-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.96
Rot. Bonds5

About 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea

1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea (PubChem CID 87230281) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
PubChem CID87230281
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
SMILESCS(=O)(=O)c1cnc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)s1
InChIInChI=1S/C16H18N4O4S2/c1-26(23,24)13-9-18-16(25-13)20-15(22)19-11-6-7-17-12(8-11)14(21)10-4-2-3-5-10/h6-10H,2-5H2,1H3,(H2,17,18,19,20,22)
InChIKeyGFLQZGXESCNEFI-UHFFFAOYSA-N
XLogP2.96
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea (CID 87230281) is 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea is CS(=O)(=O)c1cnc(NC(=O)Nc2ccnc(C(=O)C3CCCC3)c2)s1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
The InChIKey is GFLQZGXESCNEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-26(23,24)13-9-18-16(25-13)20-15(22)19-11-6-7-17-12(8-11)14(21)10-4-2-3-5-10/h6-10H,2-5H2,1H3,(H2,17,18,19,20,22).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea?
1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea has a molecular weight of 394.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-pyridinyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87230281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).