N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide

C20H27N4O2S+ — CID 9226653

IUPACN-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H26N4O2S/c1-15(2)18(22-19(25)17-4-3-13-27-17)20(26)24-11-9-23(10-12-24)14-16-5-7-21-8-6-16/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,22,25)/p+1/t18-/m0/s1
InChIKeyIHQZYNXIALWGTQ-SFHVURJKSA-O
MW387.53 g/mol
LogP0.82
Rot. Bonds6

About N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide

N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide (PubChem CID 9226653) has the molecular formula C20H27N4O2S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide
PubChem CID9226653
Molecular FormulaC20H27N4O2S+
Molecular Weight387.53 g/mol
Exact Mass387.18
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H26N4O2S/c1-15(2)18(22-19(25)17-4-3-13-27-17)20(26)24-11-9-23(10-12-24)14-16-5-7-21-8-6-16/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,22,25)/p+1/t18-/m0/s1
InChIKeyIHQZYNXIALWGTQ-SFHVURJKSA-O
XLogP0.82
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

4-ethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9226221
N-[3-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 86926544
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
N-[1-(4-hydroxypiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 110880549
N-[1-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 134021620
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9472163
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 9041454
N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 30832848
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 9255524
N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 9109526
N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]-2-phenylacetamide
CID 9181064
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47008426

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide (CID 9226653) is N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide?
The InChIKey is IHQZYNXIALWGTQ-SFHVURJKSA-O. The full InChI is InChI=1S/C20H26N4O2S/c1-15(2)18(22-19(25)17-4-3-13-27-17)20(26)24-11-9-23(10-12-24)14-16-5-7-21-8-6-16/h3-8,13,15,18H,9-12,14H2,1-2H3,(H,22,25)/p+1/t18-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 9226653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).