3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine

C29H36ClF3N8OS — CID 143280232

IUPAC3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine
SMILESCCC1CN(c2ncc(Nc3nsnc3NC3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H36ClF3N8OS/c1-2-22-18-40(28-25(30)15-21(16-34-28)36-27-26(37-43-38-27)35-20-5-6-20)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)42-29(31,32)33/h3-4,7-8,15-16,20,22-23H,2,5-6,9-14,17-18H2,1H3,(H,35,37)(H,36,38)
InChIKeyPLIFJZAMOFLZRY-UHFFFAOYSA-N
MW637.18 g/mol
LogP6.37
Rot. Bonds10

About 3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine

3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine (PubChem CID 143280232) has the molecular formula C29H36ClF3N8OS and a molecular weight of 637.18 g/mol. Its IUPAC name is 3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine
PubChem CID143280232
Molecular FormulaC29H36ClF3N8OS
Molecular Weight637.18 g/mol
Exact Mass636.24
IUPAC Name3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine
SMILESCCC1CN(c2ncc(Nc3nsnc3NC3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H36ClF3N8OS/c1-2-22-18-40(28-25(30)15-21(16-34-28)36-27-26(37-43-38-27)35-20-5-6-20)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)42-29(31,32)33/h3-4,7-8,15-16,20,22-23H,2,5-6,9-14,17-18H2,1H3,(H,35,37)(H,36,38)
InChIKeyPLIFJZAMOFLZRY-UHFFFAOYSA-N
XLogP6.37
TPSA81.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.18
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide
CID 11853954
bis(N-[6-[(3S)-4-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanesulfonamide);3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;bis(3-[[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione);bis(N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide)
CID 158847975
N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine
CID 135407959
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen
CID 161221227
6-[4-[1-[[4-(2,2-difluoroethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,5-dimethylpyridin-3-amine
CID 143280196
N-[6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-methyl-3-pyridinyl]methanesulfonamide
CID 143279979
5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridin-3-amine;phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]carbamate
CID 160830723
5-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-1H-indole
CID 59772537
6-[(3S)-4-[1-[(2-amino-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-5-chloro-N-methylperoxysulfanylpyridin-3-amine;5-chloro-6-[(3S)-4-cyclohexyl-3-ethylpiperazin-1-yl]-N-methylperoxysulfanylpyridin-3-amine
CID 160978706
3-(cyclopropylamino)-4-[[6-[3-ethyl-4-[1-[(2-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-3-pyridinyl]amino]cyclobut-3-ene-1,2-dione
CID 163547765
5-[(2R,5S)-5-ethyl-2-methyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazine-2-carboxamide
CID 58830423
4-[[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzamide
CID 59772627

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine (CID 143280232) is 3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine is CCC1CN(c2ncc(Nc3nsnc3NC3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is PLIFJZAMOFLZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF3N8OS/c1-2-22-18-40(28-25(30)15-21(16-34-28)36-27-26(37-43-38-27)35-20-5-6-20)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)42-29(31,32)33/h3-4,7-8,15-16,20,22-23H,2,5-6,9-14,17-18H2,1H3,(H,35,37)(H,36,38).
What are the key properties of 3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine?
3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 637.18 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-N-cyclopropyl-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 143280232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).