1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one

C21H21N5O2S — CID 112813280

IUPAC1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one
SMILESO=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C21H21N5O2S/c27-18-2-1-8-26(18)16-5-3-15(4-6-16)21(28)25-11-9-24(10-12-25)19-17-7-13-29-20(17)23-14-22-19/h3-7,13-14H,1-2,8-12H2
InChIKeyPTFGJBVXKFPFDF-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.78
Rot. Bonds3

About 1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one

1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one (PubChem CID 112813280) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one
PubChem CID112813280
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one
SMILESO=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C21H21N5O2S/c27-18-2-1-8-26(18)16-5-3-15(4-6-16)21(28)25-11-9-24(10-12-25)19-17-7-13-29-20(17)23-14-22-19/h3-7,13-14H,1-2,8-12H2
InChIKeyPTFGJBVXKFPFDF-UHFFFAOYSA-N
XLogP2.78
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-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

Related Compounds

(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
[4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814578
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813421
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 3680379
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
(4-cyclopentyloxy-3-methoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112839822
1-[4-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 24610385
1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 134021429
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 112823901

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one (CID 112813280) is 1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one is O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one?
The InChIKey is PTFGJBVXKFPFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-18-2-1-8-26(18)16-5-3-15(4-6-16)21(28)25-11-9-24(10-12-25)19-17-7-13-29-20(17)23-14-22-19/h3-7,13-14H,1-2,8-12H2.
What are the key properties of 1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one?
1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one has a molecular weight of 407.50 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 112813280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).