(2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C16H14N4O3S — CID 25373042

IUPAC(2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(C(=O)Cc2cn3ccsc3n2)c2ccccc2O1
InChIInChI=1S/C16H14N4O3S/c17-15(22)13-9-20(11-3-1-2-4-12(11)23-13)14(21)7-10-8-19-5-6-24-16(19)18-10/h1-6,8,13H,7,9H2,(H2,17,22)/t13-/m1/s1
InChIKeyOQRJRENVWKSVTH-CYBMUJFWSA-N
MW342.38 g/mol
LogP1.22
Rot. Bonds3

About (2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 25373042) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is (2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID25373042
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name(2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(C(=O)Cc2cn3ccsc3n2)c2ccccc2O1
InChIInChI=1S/C16H14N4O3S/c17-15(22)13-9-20(11-3-1-2-4-12(11)23-13)14(21)7-10-8-19-5-6-24-16(19)18-10/h1-6,8,13H,7,9H2,(H2,17,22)/t13-/m1/s1
InChIKeyOQRJRENVWKSVTH-CYBMUJFWSA-N
XLogP1.22
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40798058
(2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41488091
(2S)-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8023719
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 64611011
6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]pyridine-2-carboxamide
CID 71873494
N-benzyl-N-cyclopropyl-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 38252253
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 95289056
(2R)-4-[2-(5-acetyl-2-methoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39910688
(2S)-4-[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41022772
(2S)-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 129365095
2-imidazo[2,1-b][1,3]thiazol-6-yl-N-phenylacetamide
CID 4623847
(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595132

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 25373042) is (2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)[C@H]1CN(C(=O)Cc2cn3ccsc3n2)c2ccccc2O1.
What is the InChIKey of (2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is OQRJRENVWKSVTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14N4O3S/c17-15(22)13-9-20(11-3-1-2-4-12(11)23-13)14(21)7-10-8-19-5-6-24-16(19)18-10/h1-6,8,13H,7,9H2,(H2,17,22)/t13-/m1/s1.
What are the key properties of (2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 25373042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).