(2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

C15H17N5O3 — CID 94145915

IUPAC(2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@H](NC(=O)[C@H](C)n1cncn1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H17N5O3/c1-9(18-15(22)10(2)20-8-16-7-17-20)11-3-4-13-12(5-11)19-14(21)6-23-13/h3-5,7-10H,6H2,1-2H3,(H,18,22)(H,19,21)/t9-,10-/m0/s1
InChIKeyXXSPHCULDCAKGZ-UWVGGRQHSA-N
MW315.33 g/mol
LogP1.05
Rot. Bonds4

About (2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 94145915) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID94145915
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@H](NC(=O)[C@H](C)n1cncn1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H17N5O3/c1-9(18-15(22)10(2)20-8-16-7-17-20)11-3-4-13-12(5-11)19-14(21)6-23-13/h3-5,7-10H,6H2,1-2H3,(H,18,22)(H,19,21)/t9-,10-/m0/s1
InChIKeyXXSPHCULDCAKGZ-UWVGGRQHSA-N
XLogP1.05
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 71896042
N-ethyl-2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanamide
CID 43574158
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101
1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94120512
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
(2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide
CID 34331873
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
(4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide
CID 95251768

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 94145915) is (2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@H](NC(=O)[C@H](C)n1cncn1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of (2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is XXSPHCULDCAKGZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9(18-15(22)10(2)20-8-16-7-17-20)11-3-4-13-12(5-11)19-14(21)6-23-13/h3-5,7-10H,6H2,1-2H3,(H,18,22)(H,19,21)/t9-,10-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 315.33 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 94145915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).