3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide

C13H14N4O2S — CID 103381813

IUPAC3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(N)nsc1N1CCOc2ccccc2C1
InChIInChI=1S/C13H14N4O2S/c14-11-10(12(15)18)13(20-16-11)17-5-6-19-9-4-2-1-3-8(9)7-17/h1-4H,5-7H2,(H2,14,16)(H2,15,18)
InChIKeyQBYRTNKOWUIREZ-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.22
Rot. Bonds2

About 3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide

3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide (PubChem CID 103381813) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide
PubChem CID103381813
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(N)nsc1N1CCOc2ccccc2C1
InChIInChI=1S/C13H14N4O2S/c14-11-10(12(15)18)13(20-16-11)17-5-6-19-9-4-2-1-3-8(9)7-17/h1-4H,5-7H2,(H2,14,16)(H2,15,18)
InChIKeyQBYRTNKOWUIREZ-UHFFFAOYSA-N
XLogP1.22
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide
CID 63356618
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63193098
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline
CID 115468958
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridin-3-amine
CID 63189288
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1H-1,2,4-triazol-5-amine
CID 66277114
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424418
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63190582
5-bromo-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-fluoroaniline
CID 66112114
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 60968039
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyridine-3-carboxylic acid
CID 63190487
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 104716737
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80812613

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide (CID 103381813) is 3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide is NC(=O)c1c(N)nsc1N1CCOc2ccccc2C1.
What is the InChIKey of 3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide?
The InChIKey is QBYRTNKOWUIREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c14-11-10(12(15)18)13(20-16-11)17-5-6-19-9-4-2-1-3-8(9)7-17/h1-4H,5-7H2,(H2,14,16)(H2,15,18).
What are the key properties of 3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide?
3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide has a molecular weight of 290.35 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 103381813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).