N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide

C21H27N3O2S2 — CID 49008672

IUPACN-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCc1c(CN2CCSCC2)cccc1NC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C21H27N3O2S2/c1-16-17(14-24-9-12-27-13-10-24)4-2-5-19(16)23-20(25)6-3-8-22-21(26)18-7-11-28-15-18/h2,4-5,7,11,15H,3,6,8-10,12-14H2,1H3,(H,22,26)(H,23,25)
InChIKeyOPUFLVMADDWSMY-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.75
Rot. Bonds8

About N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 49008672) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID49008672
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC NameN-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCc1c(CN2CCSCC2)cccc1NC(=O)CCCNC(=O)c1ccsc1
InChIInChI=1S/C21H27N3O2S2/c1-16-17(14-24-9-12-27-13-10-24)4-2-5-19(16)23-20(25)6-3-8-22-21(26)18-7-11-28-15-18/h2,4-5,7,11,15H,3,6,8-10,12-14H2,1H3,(H,22,26)(H,23,25)
InChIKeyOPUFLVMADDWSMY-UHFFFAOYSA-N
XLogP3.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.75
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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Related Compounds

N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide
CID 49065284
2-(2-methoxyethylamino)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119870115
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191802
3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49008896
4-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]thiophene-3-carboxamide
CID 122146673
4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869698
3-(2-ethoxyphenyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 49008652
N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
2-(2-methylphenyl)sulfanyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 47086736
2-amino-2-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119870046
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide (CID 49008672) is N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide is Cc1c(CN2CCSCC2)cccc1NC(=O)CCCNC(=O)c1ccsc1.
What is the InChIKey of N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is OPUFLVMADDWSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-16-17(14-24-9-12-27-13-10-24)4-2-5-19(16)23-20(25)6-3-8-22-21(26)18-7-11-28-15-18/h2,4-5,7,11,15H,3,6,8-10,12-14H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 417.60 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 49008672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).