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

C18H21N3O2S — CID 134808440

IUPAC4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCc1cnc(NC(=O)c2ccc3c(c2)OCCN(C2CCC2)C3)s1
InChIInChI=1S/C18H21N3O2S/c1-12-10-19-18(24-12)20-17(22)13-5-6-14-11-21(15-3-2-4-15)7-8-23-16(14)9-13/h5-6,9-10,15H,2-4,7-8,11H2,1H3,(H,19,20,22)
InChIKeyRVQLVAZEBJUGKU-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.45
Rot. Bonds3

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

4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 134808440) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID134808440
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCc1cnc(NC(=O)c2ccc3c(c2)OCCN(C2CCC2)C3)s1
InChIInChI=1S/C18H21N3O2S/c1-12-10-19-18(24-12)20-17(22)13-5-6-14-11-21(15-3-2-4-15)7-8-23-16(14)9-13/h5-6,9-10,15H,2-4,7-8,11H2,1H3,(H,19,20,22)
InChIKeyRVQLVAZEBJUGKU-UHFFFAOYSA-N
XLogP3.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 134808440) is 4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is Cc1cnc(NC(=O)c2ccc3c(c2)OCCN(C2CCC2)C3)s1.
What is the InChIKey of 4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is RVQLVAZEBJUGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-10-19-18(24-12)20-17(22)13-5-6-14-11-21(15-3-2-4-15)7-8-23-16(14)9-13/h5-6,9-10,15H,2-4,7-8,11H2,1H3,(H,19,20,22).
What are the key properties of 4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 134808440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).