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

C16H20N4O3S — CID 166238172

IUPAC8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1nnc(C)s1)C2
InChIInChI=1S/C16H20N4O3S/c1-10-18-19-14(24-10)17-15(21)20-8-11-5-6-12(22-4)7-13(11)23-16(2,3)9-20/h5-7H,8-9H2,1-4H3,(H,17,19,21)
InChIKeyUUTAKBQXXMSVEP-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.06
Rot. Bonds2

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

8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (PubChem CID 166238172) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
PubChem CID166238172
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1nnc(C)s1)C2
InChIInChI=1S/C16H20N4O3S/c1-10-18-19-14(24-10)17-15(21)20-8-11-5-6-12(22-4)7-13(11)23-16(2,3)9-20/h5-7H,8-9H2,1-4H3,(H,17,19,21)
InChIKeyUUTAKBQXXMSVEP-UHFFFAOYSA-N
XLogP3.06
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238171
8-methoxy-2,2-dimethyl-N-(1,2-thiazol-5-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166252265
N-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238240
N-(2,6-dimethyl-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167801542
8-methoxy-2,2-dimethyl-N-(1,2,5-thiadiazol-3-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167777535
8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167841596
8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 128857558
7-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 56819733
N-(2-chlorophenyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238162
8-methoxy-N-(2-methoxy-3-pyridinyl)-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238182
N-(5-ethyl-1-methylpyrazol-3-yl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238255
8-methoxy-2,2-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167963515

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide (CID 166238172) is 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is COc1ccc2c(c1)OC(C)(C)CN(C(=O)Nc1nnc(C)s1)C2.
What is the InChIKey of 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
The InChIKey is UUTAKBQXXMSVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10-18-19-14(24-10)17-15(21)20-8-11-5-6-12(22-4)7-13(11)23-16(2,3)9-20/h5-7H,8-9H2,1-4H3,(H,17,19,21).
What are the key properties of 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide?
8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 166238172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).