8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

C17H21N3O3S — CID 166238171

IUPAC8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1ncc(C)s1)C2
InChIInChI=1S/C17H21N3O3S/c1-11-8-18-15(24-11)19-16(21)20-9-12-5-6-13(22-4)7-14(12)23-17(2,3)10-20/h5-8H,9-10H2,1-4H3,(H,18,19,21)
InChIKeyQTYYIZQYDZPVME-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.67
Rot. Bonds2

About 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide

8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 166238171) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID166238171
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1ncc(C)s1)C2
InChIInChI=1S/C17H21N3O3S/c1-11-8-18-15(24-11)19-16(21)20-9-12-5-6-13(22-4)7-14(12)23-17(2,3)10-20/h5-8H,9-10H2,1-4H3,(H,18,19,21)
InChIKeyQTYYIZQYDZPVME-UHFFFAOYSA-N
XLogP3.67
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 166238171) is 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is COc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1ncc(C)s1)C2.
What is the InChIKey of 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is QTYYIZQYDZPVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-8-18-15(24-11)19-16(21)20-9-12-5-6-13(22-4)7-14(12)23-17(2,3)10-20/h5-8H,9-10H2,1-4H3,(H,18,19,21).
What are the key properties of 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 166238171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).