(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one

C25H24ClN3O3S — CID 54162802

IUPAC(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc(-c2ccc(CN3CCN(C(=O)C=Cc4ccc(Cl)s4)[C@@H](C)C3=O)cc2)cn1
InChIInChI=1S/C25H24ClN3O3S/c1-17-25(31)28(13-14-29(17)24(30)12-9-21-8-10-22(26)33-21)16-18-3-5-19(6-4-18)20-7-11-23(32-2)27-15-20/h3-12,15,17H,13-14,16H2,1-2H3/t17-/m0/s1
InChIKeyOPPJHIHBJIDVQV-KRWDZBQOSA-N
MW482.01 g/mol
LogP4.74
Rot. Bonds6

About (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one

(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one (PubChem CID 54162802) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one
PubChem CID54162802
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC Name(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one
SMILESCOc1ccc(-c2ccc(CN3CCN(C(=O)C=Cc4ccc(Cl)s4)[C@@H](C)C3=O)cc2)cn1
InChIInChI=1S/C25H24ClN3O3S/c1-17-25(31)28(13-14-29(17)24(30)12-9-21-8-10-22(26)33-21)16-18-3-5-19(6-4-18)20-7-11-23(32-2)27-15-20/h3-12,15,17H,13-14,16H2,1-2H3/t17-/m0/s1
InChIKeyOPPJHIHBJIDVQV-KRWDZBQOSA-N
XLogP4.74
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one (CID 54162802) is (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one is COc1ccc(-c2ccc(CN3CCN(C(=O)C=Cc4ccc(Cl)s4)[C@@H](C)C3=O)cc2)cn1.
What is the InChIKey of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one?
The InChIKey is OPPJHIHBJIDVQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-17-25(31)28(13-14-29(17)24(30)12-9-21-8-10-22(26)33-21)16-18-3-5-19(6-4-18)20-7-11-23(32-2)27-15-20/h3-12,15,17H,13-14,16H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one?
(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one has a molecular weight of 482.01 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 54162802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).