3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one

C20H21N3O3 — CID 110102911

IUPAC3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(=O)N3CCC(Cc4ccncc4)CC3)cc21
InChIInChI=1S/C20H21N3O3/c1-22-17-13-16(2-3-18(17)26-20(22)25)19(24)23-10-6-15(7-11-23)12-14-4-8-21-9-5-14/h2-5,8-9,13,15H,6-7,10-12H2,1H3
InChIKeyPCOLJHKSKUNSPV-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.62
Rot. Bonds3

About 3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one

3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one (PubChem CID 110102911) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
PubChem CID110102911
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(=O)N3CCC(Cc4ccncc4)CC3)cc21
InChIInChI=1S/C20H21N3O3/c1-22-17-13-16(2-3-18(17)26-20(22)25)19(24)23-10-6-15(7-11-23)12-14-4-8-21-9-5-14/h2-5,8-9,13,15H,6-7,10-12H2,1H3
InChIKeyPCOLJHKSKUNSPV-UHFFFAOYSA-N
XLogP2.62
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258
(3-methylphenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102766
[4-[(dimethylamino)methyl]phenyl]-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102879
(3,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102830
methyl 4-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxylate
CID 110803359
(4-benzylpiperidin-1-yl)-(1-pyridin-4-ylindol-5-yl)methanone
CID 66892033
3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 124994695
[2-(dimethylamino)pyrimidin-5-yl]-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102849
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110807809
(5R)-9-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95716081
3-methyl-5-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 124991358
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 110774127

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one (CID 110102911) is 3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C(=O)N3CCC(Cc4ccncc4)CC3)cc21.
What is the InChIKey of 3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one?
The InChIKey is PCOLJHKSKUNSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-22-17-13-16(2-3-18(17)26-20(22)25)19(24)23-10-6-15(7-11-23)12-14-4-8-21-9-5-14/h2-5,8-9,13,15H,6-7,10-12H2,1H3.
What are the key properties of 3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one?
3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one has a molecular weight of 351.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 110102911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).