[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C17H21N3O2S — CID 110106873

IUPAC[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1cnc(C2CCCN(C(=O)c3noc4c3CCCC4)C2)s1
InChIInChI=1S/C17H21N3O2S/c1-11-9-18-16(23-11)12-5-4-8-20(10-12)17(21)15-13-6-2-3-7-14(13)22-19-15/h9,12H,2-8,10H2,1H3
InChIKeySGAPQPIBBVYNIC-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.34
Rot. Bonds2

About [3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 110106873) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID110106873
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCc1cnc(C2CCCN(C(=O)c3noc4c3CCCC4)C2)s1
InChIInChI=1S/C17H21N3O2S/c1-11-9-18-16(23-11)12-5-4-8-20(10-12)17(21)15-13-6-2-3-7-14(13)22-19-15/h9,12H,2-8,10H2,1H3
InChIKeySGAPQPIBBVYNIC-UHFFFAOYSA-N
XLogP3.34
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110104071
[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 125025117
6-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 110115129
6-[(3R)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 124988426
[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124964339
(3-ethyl-1,2-oxazol-5-yl)-[(3R)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 125009546
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 125010254
[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 125018357
[3-(4-chlorophenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 121146664
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 99876836
1H-indazol-3-yl-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 124998301
3-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 110106941

Frequently Asked Questions

What is the IUPAC name of [3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 110106873) is [3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is Cc1cnc(C2CCCN(C(=O)c3noc4c3CCCC4)C2)s1.
What is the InChIKey of [3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is SGAPQPIBBVYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-9-18-16(23-11)12-5-4-8-20(10-12)17(21)15-13-6-2-3-7-14(13)22-19-15/h9,12H,2-8,10H2,1H3.
What are the key properties of [3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 331.44 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 110106873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).