1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride

C28H31Cl3N6O2S2 — CID 160603722

IUPAC1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride
SMILESCN(C)CC(=O)N1CCC(c2nsc(Nc3ncc(Oc4ccccc4)cc3Sc3ccccc3Cl)n2)CC1.Cl.Cl
InChIInChI=1S/C28H29ClN6O2S2.2ClH/c1-34(2)18-25(36)35-14-12-19(13-15-35)26-31-28(39-33-26)32-27-24(38-23-11-7-6-10-22(23)29)16-21(17-30-27)37-20-8-4-3-5-9-20;;/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,31,32,33);2*1H
InChIKeyNOMNACKNBTZNGP-UHFFFAOYSA-N
MW654.09 g/mol
LogP7.38
Rot. Bonds9

About 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride

1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride (PubChem CID 160603722) has the molecular formula C28H31Cl3N6O2S2 and a molecular weight of 654.09 g/mol. Its IUPAC name is 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride
PubChem CID160603722
Molecular FormulaC28H31Cl3N6O2S2
Molecular Weight654.09 g/mol
Exact Mass652.10
IUPAC Name1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride
SMILESCN(C)CC(=O)N1CCC(c2nsc(Nc3ncc(Oc4ccccc4)cc3Sc3ccccc3Cl)n2)CC1.Cl.Cl
InChIInChI=1S/C28H29ClN6O2S2.2ClH/c1-34(2)18-25(36)35-14-12-19(13-15-35)26-31-28(39-33-26)32-27-24(38-23-11-7-6-10-22(23)29)16-21(17-30-27)37-20-8-4-3-5-9-20;;/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,31,32,33);2*1H
InChIKeyNOMNACKNBTZNGP-UHFFFAOYSA-N
XLogP7.38
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.09
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride with MolForge

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Related Compounds

1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 59291778
4-[[6-[[3-(1-acetylpiperidin-4-yl)-1,2,4-thiadiazol-5-yl]amino]-5-(2-chlorophenyl)sulfanyl-3-pyridinyl]oxy]benzaldehyde
CID 86641106
4-[5-[[5-(4-bromophenoxy)-3-(2-chlorophenyl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid
CID 67487076
tert-butyl 4-[5-[(3-phenylsulfanyl-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
CID 66994815
4-[5-[[4-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylic acid
CID 67487907
tert-butyl 4-[5-[[3-(4-fluorophenyl)sulfanyl-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
CID 89432442
tert-butyl 4-[5-[[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]azepane-1-carboxylate
CID 68704193
3-chloro-4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65270688
2-(dimethylamino)-1-[4-(1,6-naphthyridin-7-yl)piperidin-1-yl]ethanone
CID 92606069
5-(2-chlorophenyl)sulfanyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-ol
CID 24764519
N-[(3,4-dichlorophenyl)methyl]-N-methyl-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 78901386
1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 59291790

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride?
The IUPAC name of 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride (CID 160603722) is 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride?
The canonical SMILES for 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride is CN(C)CC(=O)N1CCC(c2nsc(Nc3ncc(Oc4ccccc4)cc3Sc3ccccc3Cl)n2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride?
The InChIKey is NOMNACKNBTZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2S2.2ClH/c1-34(2)18-25(36)35-14-12-19(13-15-35)26-31-28(39-33-26)32-27-24(38-23-11-7-6-10-22(23)29)16-21(17-30-27)37-20-8-4-3-5-9-20;;/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,31,32,33);2*1H.
What are the key properties of 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride?
1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride has a molecular weight of 654.09 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[3-(2-chlorophenyl)sulfanyl-5-phenoxy-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;dihydrochloride is sourced from PubChem (CID 160603722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).