2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C20H31N3O2S — CID 70711447

IUPAC2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CCC3(CCC(=O)N(C4CCC(O)CC4)C3)CC2)cs1
InChIInChI=1S/C20H31N3O2S/c1-15-21-16(13-26-15)12-22-10-8-20(9-11-22)7-6-19(25)23(14-20)17-2-4-18(24)5-3-17/h13,17-18,24H,2-12,14H2,1H3
InChIKeySBVKFWMJHUIABE-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.96
Rot. Bonds3

About 2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70711447) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70711447
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2CCC3(CCC(=O)N(C4CCC(O)CC4)C3)CC2)cs1
InChIInChI=1S/C20H31N3O2S/c1-15-21-16(13-26-15)12-22-10-8-20(9-11-22)7-6-19(25)23(14-20)17-2-4-18(24)5-3-17/h13,17-18,24H,2-12,14H2,1H3
InChIKeySBVKFWMJHUIABE-UHFFFAOYSA-N
XLogP2.96
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70711447) is 2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1nc(CN2CCC3(CCC(=O)N(C4CCC(O)CC4)C3)CC2)cs1.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is SBVKFWMJHUIABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-15-21-16(13-26-15)12-22-10-8-20(9-11-22)7-6-19(25)23(14-20)17-2-4-18(24)5-3-17/h13,17-18,24H,2-12,14H2,1H3.
What are the key properties of 2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 377.55 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70711447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).