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

C17H25N3O3S — CID 131690245

IUPAC6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCOC1(CC(=O)N2CCc3nc(C(=O)N(C)C)sc3CC2)CCC1
InChIInChI=1S/C17H25N3O3S/c1-19(2)16(22)15-18-12-5-9-20(10-6-13(12)24-15)14(21)11-17(23-3)7-4-8-17/h4-11H2,1-3H3
InChIKeyPFDBSTJGWATCFY-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.73
Rot. Bonds4

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

6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (PubChem CID 131690245) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
PubChem CID131690245
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCOC1(CC(=O)N2CCc3nc(C(=O)N(C)C)sc3CC2)CCC1
InChIInChI=1S/C17H25N3O3S/c1-19(2)16(22)15-18-12-5-9-20(10-6-13(12)24-15)14(21)11-17(23-3)7-4-8-17/h4-11H2,1-3H3
InChIKeyPFDBSTJGWATCFY-UHFFFAOYSA-N
XLogP1.73
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (CID 131690245) is 6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is COC1(CC(=O)N2CCc3nc(C(=O)N(C)C)sc3CC2)CCC1.
What is the InChIKey of 6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is PFDBSTJGWATCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-19(2)16(22)15-18-12-5-9-20(10-6-13(12)24-15)14(21)11-17(23-3)7-4-8-17/h4-11H2,1-3H3.
What are the key properties of 6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 131690245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).