N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine

C22H31F3N4S — CID 45231315

IUPACN,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine
SMILESCN(Cc1cnc(N(C)C)s1)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H31F3N4S/c1-27(2)21-26-13-20(30-21)16-28(3)14-18-7-5-10-29(15-18)11-9-17-6-4-8-19(12-17)22(23,24)25/h4,6,8,12-13,18H,5,7,9-11,14-16H2,1-3H3
InChIKeyXCCWRJTVLFHPMW-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.61
Rot. Bonds8

About N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine

N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine (PubChem CID 45231315) has the molecular formula C22H31F3N4S and a molecular weight of 440.58 g/mol. Its IUPAC name is N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine
PubChem CID45231315
Molecular FormulaC22H31F3N4S
Molecular Weight440.58 g/mol
Exact Mass440.22
IUPAC NameN,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine
SMILESCN(Cc1cnc(N(C)C)s1)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H31F3N4S/c1-27(2)21-26-13-20(30-21)16-28(3)14-18-7-5-10-29(15-18)11-9-17-6-4-8-19(12-17)22(23,24)25/h4,6,8,12-13,18H,5,7,9-11,14-16H2,1-3H3
InChIKeyXCCWRJTVLFHPMW-UHFFFAOYSA-N
XLogP4.61
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[methyl-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]acetic acid
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CID 97281757
N-methyl-N-[[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]thiophene-3-carboxamide
CID 26335690
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2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine (CID 45231315) is N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine is CN(Cc1cnc(N(C)C)s1)CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine?
The InChIKey is XCCWRJTVLFHPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4S/c1-27(2)21-26-13-20(30-21)16-28(3)14-18-7-5-10-29(15-18)11-9-17-6-4-8-19(12-17)22(23,24)25/h4,6,8,12-13,18H,5,7,9-11,14-16H2,1-3H3.
What are the key properties of N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine?
N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine has a molecular weight of 440.58 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 45231315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).