5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide

About 5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide

5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide (PubChem CID 18181259) has the molecular formula C16H18ClN3OS3 and a molecular weight of 399.99 g/mol. Its IUPAC name is 5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name	5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
PubChem CID	18181259
Molecular Formula	C16H18ClN3OS3
Molecular Weight	399.99 g/mol
Exact Mass	399.03
IUPAC Name	5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
SMILES	CC1C(NC(=O)c2ccc(Sc3ncc(Cl)s3)s2)C2CCN1CC2
InChI	InChI=1S/C16H18ClN3OS3/c1-9-14(10-4-6-20(9)7-5-10)19-15(21)11-2-3-13(22-11)24-16-18-8-12(17)23-16/h2-3,8-10,14H,4-7H2,1H3,(H,19,21)
InChIKey	WWLVAFGPBLOAIW-UHFFFAOYSA-N
XLogP	4.22
TPSA	45.23 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.99
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?

The IUPAC name of 5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide (CID 18181259) is 5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide.

What is the SMILES notation for 5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?

The canonical SMILES for 5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide is CC1C(NC(=O)c2ccc(Sc3ncc(Cl)s3)s2)C2CCN1CC2.

What is the InChIKey of 5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?

The InChIKey is WWLVAFGPBLOAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS3/c1-9-14(10-4-6-20(9)7-5-10)19-15(21)11-2-3-13(22-11)24-16-18-8-12(17)23-16/h2-3,8-10,14H,4-7H2,1H3,(H,19,21).

What are the key properties of 5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?

5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide has a molecular weight of 399.99 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 18181259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).