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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Related Compounds

2-methyl-4-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696611
2-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-4-pyrrolidin-1-ylaniline
CID 62748402
4-N-methyl-2-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80783828
N-(cyclopentylmethyl)-2-methyl-4-pyrrolidin-1-ylaniline
CID 62071393
2-methyl-N-(2-methylbutyl)-4-pyrrolidin-1-ylaniline
CID 43682373
2-methyl-N-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 82834994
5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 62516219
2,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
CID 60733823
2,5-dichloro-4-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115755781
3-(4-methyl-1,3-thiazol-2-yl)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110388522
3-chloro-2-N,2-N-dimethyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
CID 115968319
3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47075949

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).