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

C27H28ClN3O3S — CID 67013842

IUPAC(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2ccc(-c3ccc(OC)nc3)cc2)CCN1C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C27H28ClN3O3S/c1-3-4-23-27(33)30(15-16-31(23)26(32)14-11-22-10-12-24(28)35-22)18-19-5-7-20(8-6-19)21-9-13-25(34-2)29-17-21/h5-14,17,23H,3-4,15-16,18H2,1-2H3/t23-/m0/s1
InChIKeyZAMDKBNFJHORMO-QHCPKHFHSA-N
MW510.06 g/mol
LogP5.53
Rot. Bonds8

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

(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-propylpiperazin-2-one (PubChem CID 67013842) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 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-propylpiperazin-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-propylpiperazin-2-one
PubChem CID67013842
Molecular FormulaC27H28ClN3O3S
Molecular Weight510.06 g/mol
Exact Mass509.15
IUPAC Name(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2ccc(-c3ccc(OC)nc3)cc2)CCN1C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C27H28ClN3O3S/c1-3-4-23-27(33)30(15-16-31(23)26(32)14-11-22-10-12-24(28)35-22)18-19-5-7-20(8-6-19)21-9-13-25(34-2)29-17-21/h5-14,17,23H,3-4,15-16,18H2,1-2H3/t23-/m0/s1
InChIKeyZAMDKBNFJHORMO-QHCPKHFHSA-N
XLogP5.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-propylpiperazin-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-propylpiperazin-2-one (CID 67013842) is (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-propylpiperazin-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-propylpiperazin-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-propylpiperazin-2-one is CCC[C@H]1C(=O)N(Cc2ccc(-c3ccc(OC)nc3)cc2)CCN1C(=O)C=Cc1ccc(Cl)s1.
What is the InChIKey of (3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-propylpiperazin-2-one?
The InChIKey is ZAMDKBNFJHORMO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-3-4-23-27(33)30(15-16-31(23)26(32)14-11-22-10-12-24(28)35-22)18-19-5-7-20(8-6-19)21-9-13-25(34-2)29-17-21/h5-14,17,23H,3-4,15-16,18H2,1-2H3/t23-/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-propylpiperazin-2-one?
(3S)-4-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-3-propylpiperazin-2-one has a molecular weight of 510.06 g/mol, XLogP of 5.53, 8 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-propylpiperazin-2-one is sourced from PubChem (CID 67013842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).