N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide

C19H22N4OS — CID 42926962

IUPACN-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide
SMILESCc1cc(NC(C)C(=O)Nc2sccc2C#N)ccc1N1CCCC1
InChIInChI=1S/C19H22N4OS/c1-13-11-16(5-6-17(13)23-8-3-4-9-23)21-14(2)18(24)22-19-15(12-20)7-10-25-19/h5-7,10-11,14,21H,3-4,8-9H2,1-2H3,(H,22,24)
InChIKeyFCELBWOLGLWVNN-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.97
Rot. Bonds5

About N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide

N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide (PubChem CID 42926962) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide
PubChem CID42926962
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC NameN-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide
SMILESCc1cc(NC(C)C(=O)Nc2sccc2C#N)ccc1N1CCCC1
InChIInChI=1S/C19H22N4OS/c1-13-11-16(5-6-17(13)23-8-3-4-9-23)21-14(2)18(24)22-19-15(12-20)7-10-25-19/h5-7,10-11,14,21H,3-4,8-9H2,1-2H3,(H,22,24)
InChIKeyFCELBWOLGLWVNN-UHFFFAOYSA-N
XLogP3.97
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-cyanothiophen-2-yl)-2-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 41397353
N-(3-cyanothiophen-2-yl)-2-[3-methoxy-4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 17493763
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-cyanothiophen-2-yl)propanamide
CID 9445061
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(3-cyanothiophen-2-yl)propanamide
CID 45353966
(2R)-N-(3-cyanothiophen-2-yl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9275051
(2R)-N-(3-cyanothiophen-2-yl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249660
(2R)-N-(3-cyanothiophen-2-yl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propanamide
CID 40799838
N-(3-cyanothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 17447395
2-amino-N-(3-cyanothiophen-2-yl)-4-methylpentanamide
CID 61258756
N-(3-cyanothiophen-2-yl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 24577725
N-(3-cyanothiophen-2-yl)-3,4-dimethylbenzamide
CID 2137658
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 35204029

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide (CID 42926962) is N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide is Cc1cc(NC(C)C(=O)Nc2sccc2C#N)ccc1N1CCCC1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide?
The InChIKey is FCELBWOLGLWVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-13-11-16(5-6-17(13)23-8-3-4-9-23)21-14(2)18(24)22-19-15(12-20)7-10-25-19/h5-7,10-11,14,21H,3-4,8-9H2,1-2H3,(H,22,24).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide?
N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide has a molecular weight of 354.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-(3-methyl-4-pyrrolidin-1-ylanilino)propanamide is sourced from PubChem (CID 42926962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).