N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide

C15H23N3O4S2 — CID 47909584

IUPACN-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(NC(=O)CCCNC(=O)c2ccsc2)C1
InChIInChI=1S/C15H23N3O4S2/c1-24(21,22)18-8-3-4-13(10-18)17-14(19)5-2-7-16-15(20)12-6-9-23-11-12/h6,9,11,13H,2-5,7-8,10H2,1H3,(H,16,20)(H,17,19)
InChIKeyNLAJMPDHMSWTQQ-UHFFFAOYSA-N
MW373.50 g/mol
LogP0.80
Rot. Bonds7

About N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 47909584) has the molecular formula C15H23N3O4S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID47909584
Molecular FormulaC15H23N3O4S2
Molecular Weight373.50 g/mol
Exact Mass373.11
IUPAC NameN-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(NC(=O)CCCNC(=O)c2ccsc2)C1
InChIInChI=1S/C15H23N3O4S2/c1-24(21,22)18-8-3-4-13(10-18)17-14(19)5-2-7-16-15(20)12-6-9-23-11-12/h6,9,11,13H,2-5,7-8,10H2,1H3,(H,16,20)(H,17,19)
InChIKeyNLAJMPDHMSWTQQ-UHFFFAOYSA-N
XLogP0.80
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide (CID 47909584) is N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide is CS(=O)(=O)N1CCCC(NC(=O)CCCNC(=O)c2ccsc2)C1.
What is the InChIKey of N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is NLAJMPDHMSWTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S2/c1-24(21,22)18-8-3-4-13(10-18)17-14(19)5-2-7-16-15(20)12-6-9-23-11-12/h6,9,11,13H,2-5,7-8,10H2,1H3,(H,16,20)(H,17,19).
What are the key properties of N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methylsulfonylpiperidin-3-yl)amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 47909584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).