N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C13H13N3O2S — CID 63823743

IUPACN-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCc1cscn1)C1CNc2ccccc2O1
InChIInChI=1S/C13H13N3O2S/c17-13(15-5-9-7-19-8-16-9)12-6-14-10-3-1-2-4-11(10)18-12/h1-4,7-8,12,14H,5-6H2,(H,15,17)
InChIKeyWCPMJKBEQDXUQE-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.63
Rot. Bonds3

About N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 63823743) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID63823743
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCc1cscn1)C1CNc2ccccc2O1
InChIInChI=1S/C13H13N3O2S/c17-13(15-5-9-7-19-8-16-9)12-6-14-10-3-1-2-4-11(10)18-12/h1-4,7-8,12,14H,5-6H2,(H,15,17)
InChIKeyWCPMJKBEQDXUQE-UHFFFAOYSA-N
XLogP1.63
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-{2-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-thiazol-4-ylmethyl}-pyrrolidin-2-one
CID 10047430
4-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 17557346
4-[(2-Amino-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 164622794
2-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 56810315
1-(3-Methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 71869124
(3-Methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1,3-thiazol-4-yl)methanone
CID 71987116
2-(2-methoxyanilino)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 72015974
1-(3-Methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one
CID 72114926
N-(2-ethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 75389278
N-(2-methoxyphenyl)-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]butanamide
CID 75427901
1-{4-[(1,3-Thiazol-4-yl)methoxy]phenyl}piperazine trihydrochloride
CID 154832946
2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
CID 16256539

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 63823743) is N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is O=C(NCc1cscn1)C1CNc2ccccc2O1.
What is the InChIKey of N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is WCPMJKBEQDXUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-13(15-5-9-7-19-8-16-9)12-6-14-10-3-1-2-4-11(10)18-12/h1-4,7-8,12,14H,5-6H2,(H,15,17).
What are the key properties of N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 275.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 63823743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).