2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide

C26H31N5O2S — CID 163368467

IUPAC2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cc4ccccc4)cc3)CC2C)s1
InChIInChI=1S/C26H31N5O2S/c1-19-16-30(12-13-31(19)17-24-15-27-26(34-24)28-20(2)32)18-25(33)29-23-10-8-22(9-11-23)14-21-6-4-3-5-7-21/h3-11,15,19H,12-14,16-18H2,1-2H3,(H,29,33)(H,27,28,32)
InChIKeyZZZKYISFJDITPS-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.84
Rot. Bonds8

About 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide

2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide (PubChem CID 163368467) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide
PubChem CID163368467
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cc4ccccc4)cc3)CC2C)s1
InChIInChI=1S/C26H31N5O2S/c1-19-16-30(12-13-31(19)17-24-15-27-26(34-24)28-20(2)32)18-25(33)29-23-10-8-22(9-11-23)14-21-6-4-3-5-7-21/h3-11,15,19H,12-14,16-18H2,1-2H3,(H,29,33)(H,27,28,32)
InChIKeyZZZKYISFJDITPS-UHFFFAOYSA-N
XLogP3.84
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Pha-690509
CID 9902100
N-[5-[[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 135135317
N-(1,3-Thiazol-2-yl)pyridin-2-amine 13
CID 5329326
2-(pyrazin-2-ylamino)-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 21911223
N-(5-((4-phenylpiperidin-1-yl)methyl)thiazol-2-yl)acetamide
CID 778225
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162648381
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162662281
N'-(4-phenyl-1,3-thiazol-2-yl)-N-(pyridin-3-ylmethyl)oxamide
CID 1963296
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-phenyl-1,3-thiazol-2-yl)acetamide
CID 71600846
N-(Benzylcarbamoyl-methyl)-N'-thiazol-2-yl-N-o-tolyl-succinamide
CID 3205284
2-(4-acetamidophenyl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)propanamide
CID 9923630
1-[5-[3-(Dimethylamino)phenyl]-2-thiazolyl]-4-piperidinecarboxamide
CID 46907664

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide?
The IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide (CID 163368467) is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide is CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cc4ccccc4)cc3)CC2C)s1.
What is the InChIKey of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide?
The InChIKey is ZZZKYISFJDITPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-19-16-30(12-13-31(19)17-24-15-27-26(34-24)28-20(2)32)18-25(33)29-23-10-8-22(9-11-23)14-21-6-4-3-5-7-21/h3-11,15,19H,12-14,16-18H2,1-2H3,(H,29,33)(H,27,28,32).
What are the key properties of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide?
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide has a molecular weight of 477.63 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-benzylphenyl)acetamide is sourced from PubChem (CID 163368467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).