5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile

C17H19N3S — CID 79610908

IUPAC5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C17H19N3S/c18-10-15-9-17(21-13-15)11-19-16-5-3-14(4-6-16)12-20-7-1-2-8-20/h3-6,9,13,19H,1-2,7-8,11-12H2
InChIKeyPWBNVCKABQZSTJ-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.83
Rot. Bonds5

About 5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile

5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile (PubChem CID 79610908) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile
PubChem CID79610908
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C17H19N3S/c18-10-15-9-17(21-13-15)11-19-16-5-3-14(4-6-16)12-20-7-1-2-8-20/h3-6,9,13,19H,1-2,7-8,11-12H2
InChIKeyPWBNVCKABQZSTJ-UHFFFAOYSA-N
XLogP3.83
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile
CID 79613664
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile
CID 79614426
5-[(2-piperidin-1-ylanilino)methyl]thiophene-3-carbonitrile
CID 79610426
4-[(4-cyanothiophen-2-yl)methylamino]-N-cyclopropylbenzamide
CID 79611124
5-[(pyridin-3-ylamino)methyl]thiophene-3-carbonitrile
CID 79606035
5-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-2-carbonitrile
CID 133358839
5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545494
5-[(2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614072
2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide
CID 79613768
5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile
CID 79553076

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile (CID 79610908) is 5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2ccc(CN3CCCC3)cc2)c1.
What is the InChIKey of 5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile?
The InChIKey is PWBNVCKABQZSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c18-10-15-9-17(21-13-15)11-19-16-5-3-14(4-6-16)12-20-7-1-2-8-20/h3-6,9,13,19H,1-2,7-8,11-12H2.
What are the key properties of 5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile?
5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile has a molecular weight of 297.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79610908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).