3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide

C17H17ClN6O2S — CID 137363976

IUPAC3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide
SMILESNC(=O)Nc1cc(C#Cc2cnc(Cl)nc2)sc1C(=O)NC1CCCNC1
InChIInChI=1S/C17H17ClN6O2S/c18-16-21-7-10(8-22-16)3-4-12-6-13(24-17(19)26)14(27-12)15(25)23-11-2-1-5-20-9-11/h6-8,11,20H,1-2,5,9H2,(H,23,25)(H3,19,24,26)
InChIKeyWPKYGXTVUVKJKQ-UHFFFAOYSA-N
MW404.88 g/mol
LogP1.56
Rot. Bonds3

About 3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide

3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide (PubChem CID 137363976) has the molecular formula C17H17ClN6O2S and a molecular weight of 404.88 g/mol. Its IUPAC name is 3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide
PubChem CID137363976
Molecular FormulaC17H17ClN6O2S
Molecular Weight404.88 g/mol
Exact Mass404.08
IUPAC Name3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide
SMILESNC(=O)Nc1cc(C#Cc2cnc(Cl)nc2)sc1C(=O)NC1CCCNC1
InChIInChI=1S/C17H17ClN6O2S/c18-16-21-7-10(8-22-16)3-4-12-6-13(24-17(19)26)14(27-12)15(25)23-11-2-1-5-20-9-11/h6-8,11,20H,1-2,5,9H2,(H,23,25)(H3,19,24,26)
InChIKeyWPKYGXTVUVKJKQ-UHFFFAOYSA-N
XLogP1.56
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-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

Related Compounds

N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]ethynyl]thiophene-2-carboxamide
CID 140960986
5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 86609952
3-(carbamoylamino)-5-(3,4-difluorophenyl)-N-piperidin-3-ylthiophene-2-carboxamide
CID 72830255
3-(carbamoylamino)-5-[4-(dimethylamino)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077101
3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077396
N-(azepan-3-yl)-3-(carbamoylamino)-5-[2-(1-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 137364014
3-(carbamoylamino)-5-(2,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077403
3-(carbamoylamino)-5-[2-(3-fluorophenyl)ethyl]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 130358497
5-(4-chlorophenyl)-3-(hydroxycarbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 87260220
2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11451776
2-(carbamoylamino)-N-[(3S)-piperidin-3-yl]-5-(1H-pyrazol-4-yl)thiophene-3-carboxamide
CID 67077304
2-(carbamoylamino)-5-(2,4-dichlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 67077105

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide?
The IUPAC name of 3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide (CID 137363976) is 3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide is NC(=O)Nc1cc(C#Cc2cnc(Cl)nc2)sc1C(=O)NC1CCCNC1.
What is the InChIKey of 3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide?
The InChIKey is WPKYGXTVUVKJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2S/c18-16-21-7-10(8-22-16)3-4-12-6-13(24-17(19)26)14(27-12)15(25)23-11-2-1-5-20-9-11/h6-8,11,20H,1-2,5,9H2,(H,23,25)(H3,19,24,26).
What are the key properties of 3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide?
3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide has a molecular weight of 404.88 g/mol, XLogP of 1.56, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-5-[2-(2-chloropyrimidin-5-yl)ethynyl]-N-piperidin-3-ylthiophene-2-carboxamide is sourced from PubChem (CID 137363976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).