N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

C33H33N5O3S — CID 11534362

IUPACN-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc1-c1c(NCCN2CCCCC2)c(=O)c1=O
InChIInChI=1S/C33H33N5O3S/c1-21-9-10-23(19-25(21)28-29(31(40)30(28)39)35-14-17-38-15-5-2-6-16-38)37-33(41)32-27(12-18-42-32)36-20-22-11-13-34-26-8-4-3-7-24(22)26/h3-4,7-13,18-19,35-36H,2,5-6,14-17,20H2,1H3,(H,37,41)
InChIKeyDLSOJWHDQZQCMM-UHFFFAOYSA-N
MW579.73 g/mol
LogP5.63
Rot. Bonds10

About N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (PubChem CID 11534362) has the molecular formula C33H33N5O3S and a molecular weight of 579.73 g/mol. Its IUPAC name is N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
PubChem CID11534362
Molecular FormulaC33H33N5O3S
Molecular Weight579.73 g/mol
Exact Mass579.23
IUPAC NameN-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc1-c1c(NCCN2CCCCC2)c(=O)c1=O
InChIInChI=1S/C33H33N5O3S/c1-21-9-10-23(19-25(21)28-29(31(40)30(28)39)35-14-17-38-15-5-2-6-16-38)37-33(41)32-27(12-18-42-32)36-20-22-11-13-34-26-8-4-3-7-24(22)26/h3-4,7-13,18-19,35-36H,2,5-6,14-17,20H2,1H3,(H,37,41)
InChIKeyDLSOJWHDQZQCMM-UHFFFAOYSA-N
XLogP5.63
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-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 N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The IUPAC name of N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (CID 11534362) is N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is Cc1ccc(NC(=O)c2sccc2NCc2ccnc3ccccc23)cc1-c1c(NCCN2CCCCC2)c(=O)c1=O.
What is the InChIKey of N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The InChIKey is DLSOJWHDQZQCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3S/c1-21-9-10-23(19-25(21)28-29(31(40)30(28)39)35-14-17-38-15-5-2-6-16-38)37-33(41)32-27(12-18-42-32)36-20-22-11-13-34-26-8-4-3-7-24(22)26/h3-4,7-13,18-19,35-36H,2,5-6,14-17,20H2,1H3,(H,37,41).
What are the key properties of N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide has a molecular weight of 579.73 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,4-dioxo-2-(2-piperidin-1-ylethylamino)cyclobuten-1-yl]-4-methylphenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 11534362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).