2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone

C25H32N4O2S — CID 3845117

IUPAC2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)Cc3ccc(N(C)C)cc3)CC2)n1
InChIInChI=1S/C25H32N4O2S/c1-18-4-9-22(25(31)29-14-15-32-17-29)24(26-18)20-10-12-28(13-11-20)23(30)16-19-5-7-21(8-6-19)27(2)3/h4-9,20H,10-17H2,1-3H3
InChIKeyOGHRWDJQHMARRR-UHFFFAOYSA-N
MW452.62 g/mol
LogP3.55
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone

2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 3845117) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
PubChem CID3845117
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)Cc3ccc(N(C)C)cc3)CC2)n1
InChIInChI=1S/C25H32N4O2S/c1-18-4-9-22(25(31)29-14-15-32-17-29)24(26-18)20-10-12-28(13-11-20)23(30)16-19-5-7-21(8-6-19)27(2)3/h4-9,20H,10-17H2,1-3H3
InChIKeyOGHRWDJQHMARRR-UHFFFAOYSA-N
XLogP3.55
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone (CID 3845117) is 2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone is Cc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)Cc3ccc(N(C)C)cc3)CC2)n1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is OGHRWDJQHMARRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-18-4-9-22(25(31)29-14-15-32-17-29)24(26-18)20-10-12-28(13-11-20)23(30)16-19-5-7-21(8-6-19)27(2)3/h4-9,20H,10-17H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone?
2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 452.62 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 3845117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).