N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C27H36N4O3S — CID 39990130

IUPACN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C27H36N4O3S/c1-34-23-11-9-22(10-12-23)30-19-17-29(18-20-30)14-6-13-28-27(33)24-7-2-3-8-25(24)35-21-26(32)31-15-4-5-16-31/h2-3,7-12H,4-6,13-21H2,1H3,(H,28,33)
InChIKeyYGQGLUDKTPKTCI-UHFFFAOYSA-N
MW496.68 g/mol
LogP3.35
Rot. Bonds10

About N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 39990130) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID39990130
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C27H36N4O3S/c1-34-23-11-9-22(10-12-23)30-19-17-29(18-20-30)14-6-13-28-27(33)24-7-2-3-8-25(24)35-21-26(32)31-15-4-5-16-31/h2-3,7-12H,4-6,13-21H2,1H3,(H,28,33)
InChIKeyYGQGLUDKTPKTCI-UHFFFAOYSA-N
XLogP3.35
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 55328422
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylsulfanylpyridine-3-carboxamide
CID 42224724
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(3-propan-2-yloxypropyl)benzamide
CID 4795071
N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride
CID 119407692
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,5-dimethylbenzamide
CID 42224706
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-phenylbenzamide
CID 41277718
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 55331292
3,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 31568208
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylpropyl]-2-methylsulfanylbenzamide
CID 42175730
N-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 47100068
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-oxo-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]acetamide
CID 43957356
N-[2-(ethylamino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 119507987

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 39990130) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is COc1ccc(N2CCN(CCCNC(=O)c3ccccc3SCC(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is YGQGLUDKTPKTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-34-23-11-9-22(10-12-23)30-19-17-29(18-20-30)14-6-13-28-27(33)24-7-2-3-8-25(24)35-21-26(32)31-15-4-5-16-31/h2-3,7-12H,4-6,13-21H2,1H3,(H,28,33).
What are the key properties of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 496.68 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 39990130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).