2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide

C27H27N5O3S — CID 138609502

About 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide

2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 138609502) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 138609502
• Molecular Formula: C27H27N5O3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3cccc(C(=O)N4CCCCC4)c3)cc2s1
• InChI: InChI=1S/C27H27N5O3S/c28-15-21(25(34)29-16-24(33)30-20-8-9-20)26-31-22-10-7-18(14-23(22)36-26)17-5-4-6-19(13-17)27(35)32-11-2-1-3-12-32/h4-7,10,13-14,20-21H,1-3,8-9,11-12,16H2,(H,29,34)(H,30,33)
• InChIKey: YZHXHJDSIMLGFY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide (CID 138609502) is 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide is N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3cccc(C(=O)N4CCCCC4)c3)cc2s1.

What is the InChIKey of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is YZHXHJDSIMLGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c28-15-21(25(34)29-16-24(33)30-20-8-9-20)26-31-22-10-7-18(14-23(22)36-26)17-5-4-6-19(13-17)27(35)32-11-2-1-3-12-32/h4-7,10,13-14,20-21H,1-3,8-9,11-12,16H2,(H,29,34)(H,30,33).

What are the key properties of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide?

2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 501.61 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 138609502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).