[3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone

C16H20N2O2S — CID 158057589

IUPAC[3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone
SMILESCc1nc(C2=CCC(C(=O)N3CCCC(CO)C3)=C2)cs1
InChIInChI=1S/C16H20N2O2S/c1-11-17-15(10-21-11)13-4-5-14(7-13)16(20)18-6-2-3-12(8-18)9-19/h4,7,10,12,19H,2-3,5-6,8-9H2,1H3
InChIKeyFKGCMCHIGYWBSN-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.40
Rot. Bonds3

About [3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone

[3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone (PubChem CID 158057589) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is [3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone
PubChem CID158057589
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name[3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone
SMILESCc1nc(C2=CCC(C(=O)N3CCCC(CO)C3)=C2)cs1
InChIInChI=1S/C16H20N2O2S/c1-11-17-15(10-21-11)13-4-5-14(7-13)16(20)18-6-2-3-12(8-18)9-19/h4,7,10,12,19H,2-3,5-6,8-9H2,1H3
InChIKeyFKGCMCHIGYWBSN-UHFFFAOYSA-N
XLogP2.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone (CID 158057589) is [3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone is Cc1nc(C2=CCC(C(=O)N3CCCC(CO)C3)=C2)cs1.
What is the InChIKey of [3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone?
The InChIKey is FKGCMCHIGYWBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-17-15(10-21-11)13-4-5-14(7-13)16(20)18-6-2-3-12(8-18)9-19/h4,7,10,12,19H,2-3,5-6,8-9H2,1H3.
What are the key properties of [3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone?
[3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone has a molecular weight of 304.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)piperidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]methanone is sourced from PubChem (CID 158057589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).