N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide

C32H41N5O3S — CID 20635426

About N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide

N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide (PubChem CID 20635426) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide
• PubChem CID: 20635426
• Molecular Formula: C32H41N5O3S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.29
• IUPAC Name: N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide
• SMILES: CC(=O)N1CCN(C(=O)c2cccc(CN(Cc3cnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)C(C)C)c2)CC1
• InChI: InChI=1S/C32H41N5O3S/c1-22(2)37(20-24-8-7-9-26(18-24)30(40)36-16-14-35(15-17-36)23(3)38)21-28-19-33-31(41-28)34-29(39)25-10-12-27(13-11-25)32(4,5)6/h7-13,18-19,22H,14-17,20-21H2,1-6H3,(H,33,34,39)
• InChIKey: HGJHPHDZFJORNP-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide?

The IUPAC name of N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide (CID 20635426) is N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide?

The canonical SMILES for N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide is CC(=O)N1CCN(C(=O)c2cccc(CN(Cc3cnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)C(C)C)c2)CC1.

What is the InChIKey of N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide?

The InChIKey is HGJHPHDZFJORNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3S/c1-22(2)37(20-24-8-7-9-26(18-24)30(40)36-16-14-35(15-17-36)23(3)38)21-28-19-33-31(41-28)34-29(39)25-10-12-27(13-11-25)32(4,5)6/h7-13,18-19,22H,14-17,20-21H2,1-6H3,(H,33,34,39).

What are the key properties of N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide?

N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide has a molecular weight of 575.78 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 20635426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).