2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide

C19H23N4O3S+ — CID 9119433

IUPAC2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)Nc1nc(C[NH+]2CCCCC2)cs1
InChIInChI=1S/C19H22N4O3S/c24-17(11-23-15-6-2-3-7-16(15)26-12-18(23)25)21-19-20-14(13-27-19)10-22-8-4-1-5-9-22/h2-3,6-7,13H,1,4-5,8-12H2,(H,20,21,24)/p+1
InChIKeyQIAJDLUOOMBESJ-UHFFFAOYSA-O
MW387.49 g/mol
LogP1.08
Rot. Bonds5

About 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide

2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 9119433) has the molecular formula C19H23N4O3S+ and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID9119433
Molecular FormulaC19H23N4O3S+
Molecular Weight387.49 g/mol
Exact Mass387.15
IUPAC Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)Nc1nc(C[NH+]2CCCCC2)cs1
InChIInChI=1S/C19H22N4O3S/c24-17(11-23-15-6-2-3-7-16(15)26-12-18(23)25)21-19-20-14(13-27-19)10-22-8-4-1-5-9-22/h2-3,6-7,13H,1,4-5,8-12H2,(H,20,21,24)/p+1
InChIKeyQIAJDLUOOMBESJ-UHFFFAOYSA-O
XLogP1.08
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8882494
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 18127599
N-(2-morpholin-4-ium-4-ylethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3690149
N-(2-chlorophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2993365
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 43048079
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylphenyl)acetamide
CID 16577576
N-(4-tert-butylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8779827
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3551660
1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538712

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide (CID 9119433) is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide is O=C(CN1C(=O)COc2ccccc21)Nc1nc(C[NH+]2CCCCC2)cs1.
What is the InChIKey of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is QIAJDLUOOMBESJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O3S/c24-17(11-23-15-6-2-3-7-16(15)26-12-18(23)25)21-19-20-14(13-27-19)10-22-8-4-1-5-9-22/h2-3,6-7,13H,1,4-5,8-12H2,(H,20,21,24)/p+1.
What are the key properties of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide?
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 387.49 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[4-(piperidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 9119433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).