N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H23N5O3 — CID 124947808

IUPACN-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NC[C@@]1(O)CCCN(c2ncccn2)C1)c1noc2c1CCCC2
InChIInChI=1S/C18H23N5O3/c24-16(15-13-5-1-2-6-14(13)26-22-15)21-11-18(25)7-3-10-23(12-18)17-19-8-4-9-20-17/h4,8-9,25H,1-3,5-7,10-12H2,(H,21,24)/t18-/m0/s1
InChIKeyCIGAMENIXIXHRX-SFHVURJKSA-N
MW357.41 g/mol
LogP1.10
Rot. Bonds4

About N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 124947808) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID124947808
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(NC[C@@]1(O)CCCN(c2ncccn2)C1)c1noc2c1CCCC2
InChIInChI=1S/C18H23N5O3/c24-16(15-13-5-1-2-6-14(13)26-22-15)21-11-18(25)7-3-10-23(12-18)17-19-8-4-9-20-17/h4,8-9,25H,1-3,5-7,10-12H2,(H,21,24)/t18-/m0/s1
InChIKeyCIGAMENIXIXHRX-SFHVURJKSA-N
XLogP1.10
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3S)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 125000571
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 124942934
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 124997099
4-ethyl-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]benzamide
CID 124996932
3-ethyl-N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1,2-oxazole-5-carboxamide
CID 110123666
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 124980268
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-1,3-thiazole-5-carboxamide
CID 125027161
4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid
CID 124963417
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 125024779
N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-2-pyridin-3-ylacetamide
CID 110123600
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-3-(methoxymethyl)benzamide
CID 124962659
N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 110123712

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 124947808) is N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(NC[C@@]1(O)CCCN(c2ncccn2)C1)c1noc2c1CCCC2.
What is the InChIKey of N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is CIGAMENIXIXHRX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-16(15-13-5-1-2-6-14(13)26-22-15)21-11-18(25)7-3-10-23(12-18)17-19-8-4-9-20-17/h4,8-9,25H,1-3,5-7,10-12H2,(H,21,24)/t18-/m0/s1.
What are the key properties of N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 124947808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).