1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

C16H20N4O2S — CID 95784228

IUPAC1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nc(-c2cccnc2)cs1)N[C@H]1CCCC[C@H]1CO
InChIInChI=1S/C16H20N4O2S/c21-9-12-4-1-2-6-13(12)18-15(22)20-16-19-14(10-23-16)11-5-3-7-17-8-11/h3,5,7-8,10,12-13,21H,1-2,4,6,9H2,(H2,18,19,20,22)/t12-,13-/m0/s1
InChIKeyNKJFLIAIBBJONF-STQMWFEESA-N
MW332.43 g/mol
LogP2.88
Rot. Bonds4

About 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 95784228) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID95784228
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nc(-c2cccnc2)cs1)N[C@H]1CCCC[C@H]1CO
InChIInChI=1S/C16H20N4O2S/c21-9-12-4-1-2-6-13(12)18-15(22)20-16-19-14(10-23-16)11-5-3-7-17-8-11/h3,5,7-8,10,12-13,21H,1-2,4,6,9H2,(H2,18,19,20,22)/t12-,13-/m0/s1
InChIKeyNKJFLIAIBBJONF-STQMWFEESA-N
XLogP2.88
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea with MolForge

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Related Compounds

1-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-methyl-4-pyridinyl)urea
CID 97331929
1-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 78875119
1-[1-(1-cyclopropyltetrazol-5-yl)ethyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 126780318
1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]urea
CID 111636920
2-acetamido-N-[2-(hydroxymethyl)cyclohexyl]-1,3-thiazole-4-carboxamide
CID 103798441
1-(2-ethylcyclohexyl)-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 78871885
1-[[1-(cyanomethyl)piperidin-4-yl]methyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 71850574
4-amino-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide
CID 110460819
1-(4-phenyl-1,3-thiazol-2-yl)-3-(2-pyridin-3-yl-1,3-thiazol-4-yl)urea
CID 18771890
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 111859078
1-[(1S,2R)-2-imidazol-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
CID 96538310
6-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 18151055

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 95784228) is 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is O=C(Nc1nc(-c2cccnc2)cs1)N[C@H]1CCCC[C@H]1CO.
What is the InChIKey of 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is NKJFLIAIBBJONF-STQMWFEESA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-9-12-4-1-2-6-13(12)18-15(22)20-16-19-14(10-23-16)11-5-3-7-17-8-11/h3,5,7-8,10,12-13,21H,1-2,4,6,9H2,(H2,18,19,20,22)/t12-,13-/m0/s1.
What are the key properties of 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 332.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 95784228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).