N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide

C22H30N4O3S — CID 26348575

IUPACN-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
SMILESCCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O
InChIInChI=1S/C22H30N4O3S/c1-4-23-21(28)18-14-25(12-16(2)3)15-19(20(18)27)22(29)26-9-7-24(8-10-26)13-17-6-5-11-30-17/h5-6,11,14-16H,4,7-10,12-13H2,1-3H3,(H,23,28)
InChIKeyUHHHFSWVSGNGEB-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.27
Rot. Bonds7

About N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide

N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 26348575) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
PubChem CID26348575
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
SMILESCCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O
InChIInChI=1S/C22H30N4O3S/c1-4-23-21(28)18-14-25(12-16(2)3)15-19(20(18)27)22(29)26-9-7-24(8-10-26)13-17-6-5-11-30-17/h5-6,11,14-16H,4,7-10,12-13H2,1-3H3,(H,23,28)
InChIKeyUHHHFSWVSGNGEB-UHFFFAOYSA-N
XLogP2.27
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide (CID 26348575) is N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide is CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O.
What is the InChIKey of N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is UHHHFSWVSGNGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-4-23-21(28)18-14-25(12-16(2)3)15-19(20(18)27)22(29)26-9-7-24(8-10-26)13-17-6-5-11-30-17/h5-6,11,14-16H,4,7-10,12-13H2,1-3H3,(H,23,28).
What are the key properties of N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 26348575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).