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

C16H21N3S — CID 115743149

IUPACN-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
SMILESCc1csc(CNc2cccc(CN3CCCC3)c2)n1
InChIInChI=1S/C16H21N3S/c1-13-12-20-16(18-13)10-17-15-6-4-5-14(9-15)11-19-7-2-3-8-19/h4-6,9,12,17H,2-3,7-8,10-11H2,1H3
InChIKeySLYRPWVVVAXDTP-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.66
Rot. Bonds5

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

N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 115743149) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
PubChem CID115743149
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
SMILESCc1csc(CNc2cccc(CN3CCCC3)c2)n1
InChIInChI=1S/C16H21N3S/c1-13-12-20-16(18-13)10-17-15-6-4-5-14(9-15)11-19-7-2-3-8-19/h4-6,9,12,17H,2-3,7-8,10-11H2,1H3
InChIKeySLYRPWVVVAXDTP-UHFFFAOYSA-N
XLogP3.66
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(piperidin-1-ylmethyl)aniline
CID 59121183
N-(pyridin-4-ylmethyl)-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691841
N-prop-2-ynyl-3-(pyrrolidin-1-ylmethyl)aniline
CID 63952076
3,4-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 78992547
N-[(5-chlorothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 43435775
N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691850
3-(difluoromethoxy)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115633699
N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridin-3-amine
CID 82539208
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(4-methylpiperazin-1-yl)methyl]aniline
CID 71865507
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
CID 122029517
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 79017133
2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-pyrrolidin-1-ylaniline
CID 115688003

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?
The IUPAC name of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline (CID 115743149) is N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?
The canonical SMILES for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline is Cc1csc(CNc2cccc(CN3CCCC3)c2)n1.
What is the InChIKey of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?
The InChIKey is SLYRPWVVVAXDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-13-12-20-16(18-13)10-17-15-6-4-5-14(9-15)11-19-7-2-3-8-19/h4-6,9,12,17H,2-3,7-8,10-11H2,1H3.
What are the key properties of N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 287.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 115743149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).