(2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H24N4O4 — CID 33400124

IUPAC(2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)c2ccccc2O1
InChIInChI=1S/C23H24N4O4/c1-24-21(28)20-14-27(17-7-3-5-9-19(17)30-20)22(29)15-10-12-26(13-11-15)23-25-16-6-2-4-8-18(16)31-23/h2-9,15,20H,10-14H2,1H3,(H,24,28)/t20-/m0/s1
InChIKeyNNCLPSFONOPHIA-FQEVSTJZSA-N
MW420.47 g/mol
LogP2.58
Rot. Bonds3

About (2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 33400124) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID33400124
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name(2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)c2ccccc2O1
InChIInChI=1S/C23H24N4O4/c1-24-21(28)20-14-27(17-7-3-5-9-19(17)30-20)22(29)15-10-12-26(13-11-15)23-25-16-6-2-4-8-18(16)31-23/h2-9,15,20H,10-14H2,1H3,(H,24,28)/t20-/m0/s1
InChIKeyNNCLPSFONOPHIA-FQEVSTJZSA-N
XLogP2.58
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 16590198
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 46689019
4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1,3-dihydroquinoxalin-2-one
CID 17491566
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
1-(1,3-benzoxazol-2-yl)-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 17456772
1-(1,3-benzoxazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 16594880
1-(1,3-benzoxazol-2-yl)-N-butylpiperidine-4-carboxamide
CID 15993683
1-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylpiperidine-4-carboxamide
CID 25337579
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 95555683
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 33400124) is (2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)c2ccccc2O1.
What is the InChIKey of (2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NNCLPSFONOPHIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-24-21(28)20-14-27(17-7-3-5-9-19(17)30-20)22(29)15-10-12-26(13-11-15)23-25-16-6-2-4-8-18(16)31-23/h2-9,15,20H,10-14H2,1H3,(H,24,28)/t20-/m0/s1.
What are the key properties of (2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 33400124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).