N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide

C18H28N4O4S2 — CID 30832848

IUPACN-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C18H28N4O4S2/c1-14(2)16(19-17(23)15-6-5-13-27-15)18(24)20-9-11-22(12-10-20)28(25,26)21-7-3-4-8-21/h5-6,13-14,16H,3-4,7-12H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyLGRYMGSIULIMQX-INIZCTEOSA-N
MW428.58 g/mol
LogP0.99
Rot. Bonds6

About N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide

N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide (PubChem CID 30832848) has the molecular formula C18H28N4O4S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
PubChem CID30832848
Molecular FormulaC18H28N4O4S2
Molecular Weight428.58 g/mol
Exact Mass428.16
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C18H28N4O4S2/c1-14(2)16(19-17(23)15-6-5-13-27-15)18(24)20-9-11-22(12-10-20)28(25,26)21-7-3-4-8-21/h5-6,13-14,16H,3-4,7-12H2,1-2H3,(H,19,23)/t16-/m0/s1
InChIKeyLGRYMGSIULIMQX-INIZCTEOSA-N
XLogP0.99
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
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CID 110880549
N-[3-methyl-1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55377646
N-[1-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 134021620
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 9255524
N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 78850062
N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]thiophene-2-carboxamide
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N-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
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N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47008426
N-[3-methyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 55438878
N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 9226653
N-[3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide (CID 30832848) is N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide?
The InChIKey is LGRYMGSIULIMQX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O4S2/c1-14(2)16(19-17(23)15-6-5-13-27-15)18(24)20-9-11-22(12-10-20)28(25,26)21-7-3-4-8-21/h5-6,13-14,16H,3-4,7-12H2,1-2H3,(H,19,23)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 30832848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).