6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide

C17H19N3O3S — CID 97442488

IUPAC6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCNC(=O)c1nc2c(s1)CCN(C(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C17H19N3O3S/c1-18-15(21)16-19-13-7-9-20(10-8-14(13)24-16)17(22)11-3-5-12(23-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,18,21)
InChIKeyDKMIVYNECIRFBU-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.75
Rot. Bonds3

About 6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide

6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (PubChem CID 97442488) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
PubChem CID97442488
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCNC(=O)c1nc2c(s1)CCN(C(=O)c1ccc(OC)cc1)CC2
InChIInChI=1S/C17H19N3O3S/c1-18-15(21)16-19-13-7-9-20(10-8-14(13)24-16)17(22)11-3-5-12(23-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,18,21)
InChIKeyDKMIVYNECIRFBU-UHFFFAOYSA-N
XLogP1.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (CID 97442488) is 6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is CNC(=O)c1nc2c(s1)CCN(C(=O)c1ccc(OC)cc1)CC2.
What is the InChIKey of 6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is DKMIVYNECIRFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-18-15(21)16-19-13-7-9-20(10-8-14(13)24-16)17(22)11-3-5-12(23-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,18,21).
What are the key properties of 6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxybenzoyl)-N-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 97442488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).