(2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C15H16N4O3S — CID 40797494

IUPAC(2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)Nc1nc(CN2C[C@@H](C(N)=O)Oc3ccccc32)cs1
InChIInChI=1S/C15H16N4O3S/c1-9(20)17-15-18-10(8-23-15)6-19-7-13(14(16)21)22-12-5-3-2-4-11(12)19/h2-5,8,13H,6-7H2,1H3,(H2,16,21)(H,17,18,20)/t13-/m0/s1
InChIKeyNMRHSUDMRBBQLJ-ZDUSSCGKSA-N
MW332.39 g/mol
LogP1.35
Rot. Bonds4

About (2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 40797494) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is (2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID40797494
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name(2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)Nc1nc(CN2C[C@@H](C(N)=O)Oc3ccccc32)cs1
InChIInChI=1S/C15H16N4O3S/c1-9(20)17-15-18-10(8-23-15)6-19-7-13(14(16)21)22-12-5-3-2-4-11(12)19/h2-5,8,13H,6-7H2,1H3,(H2,16,21)(H,17,18,20)/t13-/m0/s1
InChIKeyNMRHSUDMRBBQLJ-ZDUSSCGKSA-N
XLogP1.35
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 164622927
ethyl 2-[2-[(4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 18139396
N-[4-[(5-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 115281590
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51152784
N-[4-[[(2S,6S)-2-methyl-6-phenylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 95371996
N-[4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16764975
(2S)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25387543
4-[2-(2-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42914286
(2S)-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8834015
N-[4-[(2-methylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 51294676
(2R)-2-methyl-4-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 95313116
4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 173113216

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 40797494) is (2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)Nc1nc(CN2C[C@@H](C(N)=O)Oc3ccccc32)cs1.
What is the InChIKey of (2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NMRHSUDMRBBQLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-9(20)17-15-18-10(8-23-15)6-19-7-13(14(16)21)22-12-5-3-2-4-11(12)19/h2-5,8,13H,6-7H2,1H3,(H2,16,21)(H,17,18,20)/t13-/m0/s1.
What are the key properties of (2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 332.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 40797494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).