1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

C21H31N3S — CID 131917300

IUPAC1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1cc(CNCc2csc(C)n2)c(C)c(CN2CCC(C)CC2)c1
InChIInChI=1S/C21H31N3S/c1-15-5-7-24(8-6-15)13-20-10-16(2)9-19(17(20)3)11-22-12-21-14-25-18(4)23-21/h9-10,14-15,22H,5-8,11-13H2,1-4H3
InChIKeyWMDOJPPRUIKLJF-UHFFFAOYSA-N
MW357.57 g/mol
LogP4.59
Rot. Bonds6

About 1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (PubChem CID 131917300) has the molecular formula C21H31N3S and a molecular weight of 357.57 g/mol. Its IUPAC name is 1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
PubChem CID131917300
Molecular FormulaC21H31N3S
Molecular Weight357.57 g/mol
Exact Mass357.22
IUPAC Name1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1cc(CNCc2csc(C)n2)c(C)c(CN2CCC(C)CC2)c1
InChIInChI=1S/C21H31N3S/c1-15-5-7-24(8-6-15)13-20-10-16(2)9-19(17(20)3)11-22-12-21-14-25-18(4)23-21/h9-10,14-15,22H,5-8,11-13H2,1-4H3
InChIKeyWMDOJPPRUIKLJF-UHFFFAOYSA-N
XLogP4.59
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-phenylhydrazine
CID 169385846
N-methyl-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 63250806
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,4,5-trimethylphenyl)methanamine
CID 60960559
(2R)-4-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,2-dimethylpiperazine
CID 99946878
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680
N-[[2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 82515522
1-(4-cyclopropylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79978863
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28781366
[5-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 90649431
(3aR,6aS)-2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
CID 154922775
1-(2-methylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 60664468
2-chloro-4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazole
CID 130552477

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (CID 131917300) is 1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is Cc1cc(CNCc2csc(C)n2)c(C)c(CN2CCC(C)CC2)c1.
What is the InChIKey of 1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The InChIKey is WMDOJPPRUIKLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3S/c1-15-5-7-24(8-6-15)13-20-10-16(2)9-19(17(20)3)11-22-12-21-14-25-18(4)23-21/h9-10,14-15,22H,5-8,11-13H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine has a molecular weight of 357.57 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is sourced from PubChem (CID 131917300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).