N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine

C30H31F2N3S — CID 139600209

IUPACN-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2nc(NCC3CCN(Cc4cc(F)cc(F)c4)CC3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H31F2N3S/c1-20-3-7-24(8-4-20)28-29(25-9-5-21(2)6-10-25)36-30(34-28)33-18-22-11-13-35(14-12-22)19-23-15-26(31)17-27(32)16-23/h3-10,15-17,22H,11-14,18-19H2,1-2H3,(H,33,34)
InChIKeyQGKQRUPULPYQAC-UHFFFAOYSA-N
MW503.66 g/mol
LogP7.70
Rot. Bonds7

About N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine

N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 139600209) has the molecular formula C30H31F2N3S and a molecular weight of 503.66 g/mol. Its IUPAC name is N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID139600209
Molecular FormulaC30H31F2N3S
Molecular Weight503.66 g/mol
Exact Mass503.22
IUPAC NameN-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2nc(NCC3CCN(Cc4cc(F)cc(F)c4)CC3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H31F2N3S/c1-20-3-7-24(8-4-20)28-29(25-9-5-21(2)6-10-25)36-30(34-28)33-18-22-11-13-35(14-12-22)19-23-15-26(31)17-27(32)16-23/h3-10,15-17,22H,11-14,18-19H2,1-2H3,(H,33,34)
InChIKeyQGKQRUPULPYQAC-UHFFFAOYSA-N
XLogP7.70
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Di-p-tolyl-thiazol-2-ylamine
CID 2382939
4-(4-Fluorophenyl)-2-(1-methylpiperidin-4-yl)-5-(2-(1-(S)-Phenylethyl)amino-4-pyridinyl)thiazole
CID 10390073
4-phenyl-N-(4-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)butyl)thiazol-2-amine
CID 11633992
2-N,2-N-dimethyl-6-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyridine-2,6-diamine
CID 89423176
N,4,5-triphenyl-1,3-thiazol-2-amine
CID 2247733
(2S)-2-amino-N-[4-(4-benzylphenyl)-5-phenyl-1,3-thiazol-2-yl]propanamide
CID 23646352
3-benzyl-N,4-diphenyl-1,3-thiazol-3-ium-2-amine chloride
CID 12006221
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine
CID 132941378
4,5-bis(4-chlorophenyl)-N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
CID 155545649
4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
CID 155545951
4,5-bis(4-methylphenyl)-N-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
CID 155547036
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine
CID 155550463

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine (CID 139600209) is N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(-c2nc(NCC3CCN(Cc4cc(F)cc(F)c4)CC3)sc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is QGKQRUPULPYQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3S/c1-20-3-7-24(8-4-20)28-29(25-9-5-21(2)6-10-25)36-30(34-28)33-18-22-11-13-35(14-12-22)19-23-15-26(31)17-27(32)16-23/h3-10,15-17,22H,11-14,18-19H2,1-2H3,(H,33,34).
What are the key properties of N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine?
N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 503.66 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 139600209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).