N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide

C31H38N4O3S2 — CID 142149289

About N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide

N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide (PubChem CID 142149289) has the molecular formula C31H38N4O3S2 and a molecular weight of 578.80 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide
• PubChem CID: 142149289
• Molecular Formula: C31H38N4O3S2
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.24
• IUPAC Name: N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide
• SMILES: CC(=O)C1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)C)cc4)s3)c2)CC1
• InChI: InChI=1S/C31H38N4O3S2/c1-20(2)21(3)32-17-23-8-10-26(11-9-23)29(37)34-31-33-18-28(40-31)39-19-24-6-5-7-27(16-24)30(38)35-14-12-25(13-15-35)22(4)36/h5-11,16,18,20-21,25,32H,12-15,17,19H2,1-4H3,(H,33,34,37)
• InChIKey: XITPLNUJTZIANH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.80
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide?

The IUPAC name of N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide (CID 142149289) is N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide.

What is the SMILES notation for N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide?

The canonical SMILES for N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide is CC(=O)C1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)C)cc4)s3)c2)CC1.

What is the InChIKey of N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide?

The InChIKey is XITPLNUJTZIANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3S2/c1-20(2)21(3)32-17-23-8-10-26(11-9-23)29(37)34-31-33-18-28(40-31)39-19-24-6-5-7-27(16-24)30(38)35-14-12-25(13-15-35)22(4)36/h5-11,16,18,20-21,25,32H,12-15,17,19H2,1-4H3,(H,33,34,37).

What are the key properties of N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide?

N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide has a molecular weight of 578.80 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4-acetylpiperidine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide is sourced from PubChem (CID 142149289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).