5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide

C20H25N3O2S2 — CID 49448378

IUPAC5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESCSc1cccc(NC(=O)CN2CCC(NC(=O)c3ccc(C)s3)CC2)c1
InChIInChI=1S/C20H25N3O2S2/c1-14-6-7-18(27-14)20(25)22-15-8-10-23(11-9-15)13-19(24)21-16-4-3-5-17(12-16)26-2/h3-7,12,15H,8-11,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyLBUCDHVZZMYKGC-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.61
Rot. Bonds6

About 5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide

5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide (PubChem CID 49448378) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide
PubChem CID49448378
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide
SMILESCSc1cccc(NC(=O)CN2CCC(NC(=O)c3ccc(C)s3)CC2)c1
InChIInChI=1S/C20H25N3O2S2/c1-14-6-7-18(27-14)20(25)22-15-8-10-23(11-9-15)13-19(24)21-16-4-3-5-17(12-16)26-2/h3-7,12,15H,8-11,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyLBUCDHVZZMYKGC-UHFFFAOYSA-N
XLogP3.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-methylsulfanylphenyl)carbamoylamino]piperidin-1-yl]-N-propylacetamide
CID 86986489
N-[1-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 49448249
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 16589774
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 16613362
2-(4-benzoylpiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9223624
2-(2-methylmorpholin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 17486154
2-fluoro-N-[1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 60508520
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 60503003
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42935946
3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-N-cyclopropylbenzamide
CID 119908377
N-[1-[2-(3-methylanilino)-2-oxoethyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3727872
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 16589845

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide (CID 49448378) is 5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide is CSc1cccc(NC(=O)CN2CCC(NC(=O)c3ccc(C)s3)CC2)c1.
What is the InChIKey of 5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide?
The InChIKey is LBUCDHVZZMYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-14-6-7-18(27-14)20(25)22-15-8-10-23(11-9-15)13-19(24)21-16-4-3-5-17(12-16)26-2/h3-7,12,15H,8-11,13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide?
5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide has a molecular weight of 403.57 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]piperidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 49448378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).