N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide

C20H24N4O3S — CID 27378464

IUPACN-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide
SMILESO=C(CCc1csc(NC(=O)c2ccc[nH]c2=O)n1)NCCC1=CCCCC1
InChIInChI=1S/C20H24N4O3S/c25-17(21-12-10-14-5-2-1-3-6-14)9-8-15-13-28-20(23-15)24-19(27)16-7-4-11-22-18(16)26/h4-5,7,11,13H,1-3,6,8-10,12H2,(H,21,25)(H,22,26)(H,23,24,27)
InChIKeyYXWNAUMCNHEMKR-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.02
Rot. Bonds8

About N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide

N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 27378464) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID27378464
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide
SMILESO=C(CCc1csc(NC(=O)c2ccc[nH]c2=O)n1)NCCC1=CCCCC1
InChIInChI=1S/C20H24N4O3S/c25-17(21-12-10-14-5-2-1-3-6-14)9-8-15-13-28-20(23-15)24-19(27)16-7-4-11-22-18(16)26/h4-5,7,11,13H,1-3,6,8-10,12H2,(H,21,25)(H,22,26)(H,23,24,27)
InChIKeyYXWNAUMCNHEMKR-UHFFFAOYSA-N
XLogP3.02
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide (CID 27378464) is N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide is O=C(CCc1csc(NC(=O)c2ccc[nH]c2=O)n1)NCCC1=CCCCC1.
What is the InChIKey of N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is YXWNAUMCNHEMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c25-17(21-12-10-14-5-2-1-3-6-14)9-8-15-13-28-20(23-15)24-19(27)16-7-4-11-22-18(16)26/h4-5,7,11,13H,1-3,6,8-10,12H2,(H,21,25)(H,22,26)(H,23,24,27).
What are the key properties of N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide?
N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 27378464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).