2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one

C27H33N3O3S — CID 36560232

IUPAC2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1)c1ccccc1
InChIInChI=1S/C27H33N3O3S/c1-27(2,21-10-4-3-5-11-21)26(33)30-18-16-29(17-19-30)25(32)22-12-6-7-13-23(22)34-20-24(31)28-14-8-9-15-28/h3-7,10-13H,8-9,14-20H2,1-2H3
InChIKeyRVZYRKVGHYRAOS-UHFFFAOYSA-N
MW479.65 g/mol
LogP3.66
Rot. Bonds6

About 2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one

2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 36560232) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID36560232
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1)c1ccccc1
InChIInChI=1S/C27H33N3O3S/c1-27(2,21-10-4-3-5-11-21)26(33)30-18-16-29(17-19-30)25(32)22-12-6-7-13-23(22)34-20-24(31)28-14-8-9-15-28/h3-7,10-13H,8-9,14-20H2,1-2H3
InChIKeyRVZYRKVGHYRAOS-UHFFFAOYSA-N
XLogP3.66
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 9153194
1-[4-[2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564297
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
3-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 38454222
N-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 47100068
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
(2R)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]amino]propanoic acid
CID 119244244
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(1-phenylethyl)benzamide
CID 24980996
2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
CID 134021519
(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
2-methyl-1-[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 46579880
2-[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 17477642

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one (CID 36560232) is 2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1)c1ccccc1.
What is the InChIKey of 2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is RVZYRKVGHYRAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-27(2,21-10-4-3-5-11-21)26(33)30-18-16-29(17-19-30)25(32)22-12-6-7-13-23(22)34-20-24(31)28-14-8-9-15-28/h3-7,10-13H,8-9,14-20H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one?
2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 479.65 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 36560232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).