N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide

C25H27ClN4O2S — CID 70330287

IUPACN-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCN(c2ccccc2Cl)CC1)NCc1nc(Cc2ccccc2)cs1
InChIInChI=1S/C25H27ClN4O2S/c26-21-8-4-5-9-22(21)29-12-14-30(15-13-29)25(32)11-10-23(31)27-17-24-28-20(18-33-24)16-19-6-2-1-3-7-19/h1-9,18H,10-17H2,(H,27,31)
InChIKeyVCAWZTQPQIJULE-UHFFFAOYSA-N
MW483.04 g/mol
LogP4.13
Rot. Bonds8

About N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide

N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide (PubChem CID 70330287) has the molecular formula C25H27ClN4O2S and a molecular weight of 483.04 g/mol. Its IUPAC name is N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide
PubChem CID70330287
Molecular FormulaC25H27ClN4O2S
Molecular Weight483.04 g/mol
Exact Mass482.15
IUPAC NameN-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCN(c2ccccc2Cl)CC1)NCc1nc(Cc2ccccc2)cs1
InChIInChI=1S/C25H27ClN4O2S/c26-21-8-4-5-9-22(21)29-12-14-30(15-13-29)25(32)11-10-23(31)27-17-24-28-20(18-33-24)16-19-6-2-1-3-7-19/h1-9,18H,10-17H2,(H,27,31)
InChIKeyVCAWZTQPQIJULE-UHFFFAOYSA-N
XLogP4.13
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-benzyl-1,3-thiazol-4-yl)-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 55803185
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methylpropyl)amino]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 4561530
4-oxo-N-[[4-[(2-phenylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329706
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 131911007
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
N-[[4-[(3-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329064
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108737687
N-[[4-[(4-fluoro-2-methylphenyl)methyl]-1,3-thiazol-2-yl]methyl]-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
CID 70329873
4-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 28933889
1-benzyl-3-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methyl]urea
CID 110368636
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 25130950
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 78782073

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide (CID 70330287) is N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide is O=C(CCC(=O)N1CCN(c2ccccc2Cl)CC1)NCc1nc(Cc2ccccc2)cs1.
What is the InChIKey of N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide?
The InChIKey is VCAWZTQPQIJULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2S/c26-21-8-4-5-9-22(21)29-12-14-30(15-13-29)25(32)11-10-23(31)27-17-24-28-20(18-33-24)16-19-6-2-1-3-7-19/h1-9,18H,10-17H2,(H,27,31).
What are the key properties of N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide?
N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide has a molecular weight of 483.04 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-1,3-thiazol-2-yl)methyl]-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 70330287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).