N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide

C23H32N4O3S — CID 29253833

IUPACN-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
SMILESCC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C23H32N4O3S/c1-16(2)27-14-18(21(29)24-23(3,4)5)20(28)19(15-27)22(30)26-10-8-25(9-11-26)13-17-7-6-12-31-17/h6-7,12,14-16H,8-11,13H2,1-5H3,(H,24,29)
InChIKeySBGOVAGHXBSEJE-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.98
Rot. Bonds5

About N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide

N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 29253833) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
PubChem CID29253833
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC NameN-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
SMILESCC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C23H32N4O3S/c1-16(2)27-14-18(21(29)24-23(3,4)5)20(28)19(15-27)22(30)26-10-8-25(9-11-26)13-17-7-6-12-31-17/h6-7,12,14-16H,8-11,13H2,1-5H3,(H,24,29)
InChIKeySBGOVAGHXBSEJE-UHFFFAOYSA-N
XLogP2.98
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-tert-butyl-4-oxo-1-propan-2-yl-5-N-(thiophen-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 25364959
N-ethyl-1-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 26348575
(2-methylphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110709190
N-tert-butyl-5-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-(3-methylbutyl)-4-oxopyridine-3-carboxamide
CID 26357909
N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
(1-propan-2-ylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 70720101
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 93368060
(2S)-N-methyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8834711
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
(2S)-2-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834130

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide (CID 29253833) is N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide is CC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCN(Cc3cccs3)CC2)c1.
What is the InChIKey of N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is SBGOVAGHXBSEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-16(2)27-14-18(21(29)24-23(3,4)5)20(28)19(15-27)22(30)26-10-8-25(9-11-26)13-17-7-6-12-31-17/h6-7,12,14-16H,8-11,13H2,1-5H3,(H,24,29).
What are the key properties of N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-oxo-1-propan-2-yl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 29253833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).