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

C19H25N4O2S+ — CID 9255524

IUPACN-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C19H24N4O2S/c1-14(2)17(21-18(24)16-4-3-13-26-16)19(25)23-11-9-22(10-12-23)15-5-7-20-8-6-15/h3-8,13-14,17H,9-12H2,1-2H3,(H,21,24)/p+1/t17-/m0/s1
InChIKeyFVMCJFOAVPRIPE-KRWDZBQOSA-O
MW373.50 g/mol
LogP1.67
Rot. Bonds5

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

N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide (PubChem CID 9255524) has the molecular formula C19H25N4O2S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
PubChem CID9255524
Molecular FormulaC19H25N4O2S+
Molecular Weight373.50 g/mol
Exact Mass373.17
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C19H24N4O2S/c1-14(2)17(21-18(24)16-4-3-13-26-16)19(25)23-11-9-22(10-12-23)15-5-7-20-8-6-15/h3-8,13-14,17H,9-12H2,1-2H3,(H,21,24)/p+1/t17-/m0/s1
InChIKeyFVMCJFOAVPRIPE-KRWDZBQOSA-O
XLogP1.67
TPSA66.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-[3-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 86926544
N-[1-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 134021620
N-[1-(4-hydroxypiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 110880549
N-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 9254175
N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 30832848
N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 78850062
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47008426
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255431
N-[(2R)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255435
N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 31123680
N-[3-methyl-1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55377646
N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 9226653

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide (CID 9255524) is N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide?
The InChIKey is FVMCJFOAVPRIPE-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H24N4O2S/c1-14(2)17(21-18(24)16-4-3-13-26-16)19(25)23-11-9-22(10-12-23)15-5-7-20-8-6-15/h3-8,13-14,17H,9-12H2,1-2H3,(H,21,24)/p+1/t17-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 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-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 9255524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).