N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide

C20H27N3O2S — CID 52524654

IUPACN-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C20H27N3O2S/c1-15(2)18(22-19(24)17-11-7-14-26-17)20(25)21-12-8-13-23(3)16-9-5-4-6-10-16/h4-7,9-11,14-15,18H,8,12-13H2,1-3H3,(H,21,25)(H,22,24)/t18-/m0/s1
InChIKeyNXWKUHZJEXLWNT-SFHVURJKSA-N
MW373.52 g/mol
LogP3.15
Rot. Bonds9

About N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 52524654) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID52524654
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C20H27N3O2S/c1-15(2)18(22-19(24)17-11-7-14-26-17)20(25)21-12-8-13-23(3)16-9-5-4-6-10-16/h4-7,9-11,14-15,18H,8,12-13H2,1-3H3,(H,21,25)(H,22,24)/t18-/m0/s1
InChIKeyNXWKUHZJEXLWNT-SFHVURJKSA-N
XLogP3.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119432694
N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 24543500
N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 30857084
N-[1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 42921533
N-[1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51222009
N-[1-(3-cyclohexyloxypropylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46613206
N-[(2S)-1-[3-(1H-benzimidazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 30360173
N-[1-[(4-hydroxy-2-methylpentyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 111447667
N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 123551290
N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 78821590
N-[1-[[2-(dimethylamino)-2-thiophen-3-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 43060758

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 52524654) is N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cccs1)C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is NXWKUHZJEXLWNT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15(2)18(22-19(24)17-11-7-14-26-17)20(25)21-12-8-13-23(3)16-9-5-4-6-10-16/h4-7,9-11,14-15,18H,8,12-13H2,1-3H3,(H,21,25)(H,22,24)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[3-(N-methylanilino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 52524654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).