2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline

C16H21N3S — CID 115688003

IUPAC2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline
SMILESCc1csc(CNc2ccc(N3CCCC3)cc2C)n1
InChIInChI=1S/C16H21N3S/c1-12-9-14(19-7-3-4-8-19)5-6-15(12)17-10-16-18-13(2)11-20-16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyLFKFMTHXZFDJRU-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.97
Rot. Bonds4

About 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline

2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline (PubChem CID 115688003) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline
PubChem CID115688003
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline
SMILESCc1csc(CNc2ccc(N3CCCC3)cc2C)n1
InChIInChI=1S/C16H21N3S/c1-12-9-14(19-7-3-4-8-19)5-6-15(12)17-10-16-18-13(2)11-20-16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyLFKFMTHXZFDJRU-UHFFFAOYSA-N
XLogP3.97
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline?
The IUPAC name of 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline (CID 115688003) is 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline is Cc1csc(CNc2ccc(N3CCCC3)cc2C)n1.
What is the InChIKey of 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline?
The InChIKey is LFKFMTHXZFDJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12-9-14(19-7-3-4-8-19)5-6-15(12)17-10-16-18-13(2)11-20-16/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline?
2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline has a molecular weight of 287.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 115688003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).