N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine

C28H25Cl3FN3S — CID 155556231

IUPACN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine
SMILESFc1ccc(CN2CCC(CNc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c(Cl)c1
InChIInChI=1S/C28H25Cl3FN3S/c29-22-6-1-19(2-7-22)26-27(20-3-8-23(30)9-4-20)36-28(34-26)33-16-18-11-13-35(14-12-18)17-21-5-10-24(32)15-25(21)31/h1-10,15,18H,11-14,16-17H2,(H,33,34)
InChIKeyZGYZYFFEQOIELG-UHFFFAOYSA-N
MW560.95 g/mol
LogP8.90
Rot. Bonds7

About N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine

N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine (PubChem CID 155556231) has the molecular formula C28H25Cl3FN3S and a molecular weight of 560.95 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine
PubChem CID155556231
Molecular FormulaC28H25Cl3FN3S
Molecular Weight560.95 g/mol
Exact Mass559.08
IUPAC NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine
SMILESFc1ccc(CN2CCC(CNc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c(Cl)c1
InChIInChI=1S/C28H25Cl3FN3S/c29-22-6-1-19(2-7-22)26-27(20-3-8-23(30)9-4-20)36-28(34-26)33-16-18-11-13-35(14-12-18)17-21-5-10-24(32)15-25(21)31/h1-10,15,18H,11-14,16-17H2,(H,33,34)
InChIKeyZGYZYFFEQOIELG-UHFFFAOYSA-N
XLogP8.90
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.95
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride
CID 15945174
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine
CID 132941378
N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine
CID 139600209
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
N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3,5-difluorophenyl)methyl]piperidine-4-carboxamide
CID 155546416
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
4,5-bis(4-methylphenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
CID 155558235
N-[4,5-bis(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 155568760
3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride
CID 15945176
N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine
CID 155541705

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine (CID 155556231) is N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine is Fc1ccc(CN2CCC(CNc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c(Cl)c1.
What is the InChIKey of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine?
The InChIKey is ZGYZYFFEQOIELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3FN3S/c29-22-6-1-19(2-7-22)26-27(20-3-8-23(30)9-4-20)36-28(34-26)33-16-18-11-13-35(14-12-18)17-21-5-10-24(32)15-25(21)31/h1-10,15,18H,11-14,16-17H2,(H,33,34).
What are the key properties of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine?
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine has a molecular weight of 560.95 g/mol, XLogP of 8.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 155556231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).