N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide

C20H18N4OS2 — CID 23857912

About N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide

N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide (PubChem CID 23857912) has the molecular formula C20H18N4OS2 and a molecular weight of 394.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide
• PubChem CID: 23857912
• Molecular Formula: C20H18N4OS2
• Molecular Weight: 394.53 g/mol
• Exact Mass: 394.09
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C20H18N4OS2/c1-2-16(18(25)24-20-23-15-7-3-4-9-17(15)27-20)26-19-13(11-21)10-12-6-5-8-14(12)22-19/h3-4,7,9-10,16H,2,5-6,8H2,1H3,(H,23,24,25)
• InChIKey: GRDPHKLTQKKRMP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide (CID 23857912) is N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide?

The InChIKey is GRDPHKLTQKKRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS2/c1-2-16(18(25)24-20-23-15-7-3-4-9-17(15)27-20)26-19-13(11-21)10-12-6-5-8-14(12)22-19/h3-4,7,9-10,16H,2,5-6,8H2,1H3,(H,23,24,25).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide?

N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide has a molecular weight of 394.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 23857912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).