1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide

C31H34N6O2S — CID 45487850

IUPAC1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCCC(C(N)=O)C3)nc2s1
InChIInChI=1S/C31H34N6O2S/c1-2-25-19-26-28(33-31(34-29(26)40-25)37-14-6-9-24(20-37)27(32)38)35-15-17-36(18-16-35)30(39)23-12-10-22(11-13-23)21-7-4-3-5-8-21/h3-5,7-8,10-13,19,24H,2,6,9,14-18,20H2,1H3,(H2,32,38)
InChIKeyRELFXEUMVFQERP-UHFFFAOYSA-N
MW554.72 g/mol
LogP4.58
Rot. Bonds6

About 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide

1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 45487850) has the molecular formula C31H34N6O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID45487850
Molecular FormulaC31H34N6O2S
Molecular Weight554.72 g/mol
Exact Mass554.25
IUPAC Name1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCCC(C(N)=O)C3)nc2s1
InChIInChI=1S/C31H34N6O2S/c1-2-25-19-26-28(33-31(34-29(26)40-25)37-14-6-9-24(20-37)27(32)38)35-15-17-36(18-16-35)30(39)23-12-10-22(11-13-23)21-7-4-3-5-8-21/h3-5,7-8,10-13,19,24H,2,6,9,14-18,20H2,1H3,(H2,32,38)
InChIKeyRELFXEUMVFQERP-UHFFFAOYSA-N
XLogP4.58
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide 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 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 45487850) is 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(N3CCCC(C(N)=O)C3)nc2s1.
What is the InChIKey of 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is RELFXEUMVFQERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2S/c1-2-25-19-26-28(33-31(34-29(26)40-25)37-14-6-9-24(20-37)27(32)38)35-15-17-36(18-16-35)30(39)23-12-10-22(11-13-23)21-7-4-3-5-8-21/h3-5,7-8,10-13,19,24H,2,6,9,14-18,20H2,1H3,(H2,32,38).
What are the key properties of 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide?
1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 45487850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).