4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C18H23N3O2S — CID 134807554

IUPAC4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)CCN1CCOc2cc(C(=O)Nc3nccs3)ccc2C1
InChIInChI=1S/C18H23N3O2S/c1-13(2)5-7-21-8-9-23-16-11-14(3-4-15(16)12-21)17(22)20-18-19-6-10-24-18/h3-4,6,10-11,13H,5,7-9,12H2,1-2H3,(H,19,20,22)
InChIKeyGMMPZFDVEPWSMM-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.64
Rot. Bonds5

About 4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 134807554) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID134807554
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)CCN1CCOc2cc(C(=O)Nc3nccs3)ccc2C1
InChIInChI=1S/C18H23N3O2S/c1-13(2)5-7-21-8-9-23-16-11-14(3-4-15(16)12-21)17(22)20-18-19-6-10-24-18/h3-4,6,10-11,13H,5,7-9,12H2,1-2H3,(H,19,20,22)
InChIKeyGMMPZFDVEPWSMM-UHFFFAOYSA-N
XLogP3.64
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 134807554) is 4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC(C)CCN1CCOc2cc(C(=O)Nc3nccs3)ccc2C1.
What is the InChIKey of 4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is GMMPZFDVEPWSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13(2)5-7-21-8-9-23-16-11-14(3-4-15(16)12-21)17(22)20-18-19-6-10-24-18/h3-4,6,10-11,13H,5,7-9,12H2,1-2H3,(H,19,20,22).
What are the key properties of 4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 134807554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).