N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide

C18H22N2O2S2 — CID 78803151

IUPACN-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCSc1ccc(CN(C)C(=O)CCCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C18H22N2O2S2/c1-20(12-14-5-7-16(23-2)8-6-14)17(21)4-3-10-19-18(22)15-9-11-24-13-15/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,19,22)
InChIKeyKWANXLFGJTWURL-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.64
Rot. Bonds8

About N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 78803151) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID78803151
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC NameN-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCSc1ccc(CN(C)C(=O)CCCNC(=O)c2ccsc2)cc1
InChIInChI=1S/C18H22N2O2S2/c1-20(12-14-5-7-16(23-2)8-6-14)17(21)4-3-10-19-18(22)15-9-11-24-13-15/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,19,22)
InChIKeyKWANXLFGJTWURL-UHFFFAOYSA-N
XLogP3.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-bromophenyl)methyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 78802835
N-[4-[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 24516673
N-[3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 78803022
N-[4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 46440747
N-[3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 18113918
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide
CID 60936666
N-[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 18164911
N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51181138
N-[4-[2-(4-methoxyphenoxy)ethyl-methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 31285164
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
N-[4-[(4-tert-butylphenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 39757925
N-[3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-3-oxopropyl]thiophene-3-carboxamide
CID 64511249

Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide (CID 78803151) is N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide is CSc1ccc(CN(C)C(=O)CCCNC(=O)c2ccsc2)cc1.
What is the InChIKey of N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is KWANXLFGJTWURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-20(12-14-5-7-16(23-2)8-6-14)17(21)4-3-10-19-18(22)15-9-11-24-13-15/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,19,22).
What are the key properties of N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 362.52 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 78803151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).