(6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione

C25H25N3O2S — CID 67174245

IUPAC(6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione
SMILESCc1ccc(-c2ncccc2/C=C2/C(=O)N(C)C(C)(Cc3ccccc3)C(=O)N2C)s1
InChIInChI=1S/C25H25N3O2S/c1-17-12-13-21(31-17)22-19(11-8-14-26-22)15-20-23(29)28(4)25(2,24(30)27(20)3)16-18-9-6-5-7-10-18/h5-15H,16H2,1-4H3/b20-15-
InChIKeyWOYBTSNICNSANL-HKWRFOASSA-N
MW431.56 g/mol
LogP4.39
Rot. Bonds4

About (6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione

(6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione (PubChem CID 67174245) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is (6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione
PubChem CID67174245
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name(6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione
SMILESCc1ccc(-c2ncccc2/C=C2/C(=O)N(C)C(C)(Cc3ccccc3)C(=O)N2C)s1
InChIInChI=1S/C25H25N3O2S/c1-17-12-13-21(31-17)22-19(11-8-14-26-22)15-20-23(29)28(4)25(2,24(30)27(20)3)16-18-9-6-5-7-10-18/h5-15H,16H2,1-4H3/b20-15-
InChIKeyWOYBTSNICNSANL-HKWRFOASSA-N
XLogP4.39
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione (CID 67174245) is (6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione is Cc1ccc(-c2ncccc2/C=C2/C(=O)N(C)C(C)(Cc3ccccc3)C(=O)N2C)s1.
What is the InChIKey of (6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione?
The InChIKey is WOYBTSNICNSANL-HKWRFOASSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-12-13-21(31-17)22-19(11-8-14-26-22)15-20-23(29)28(4)25(2,24(30)27(20)3)16-18-9-6-5-7-10-18/h5-15H,16H2,1-4H3/b20-15-.
What are the key properties of (6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione?
(6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione has a molecular weight of 431.56 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)-3-pyridinyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 67174245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).