N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide

C29H32F3N7O3S3 — CID 71241198

IUPACN-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide
SMILESCN(C)CCNS(=O)(=O)N1CCC(c2cc(Nc3ncc(Sc4ccccn4)cc3Oc3ccc(C(F)(F)F)cc3)sn2)CC1
InChIInChI=1S/C29H32F3N7O3S3/c1-38(2)16-13-35-45(40,41)39-14-10-20(11-15-39)24-18-27(44-37-24)36-28-25(42-22-8-6-21(7-9-22)29(30,31)32)17-23(19-34-28)43-26-5-3-4-12-33-26/h3-9,12,17-20,35H,10-11,13-16H2,1-2H3,(H,34,36)
InChIKeyKFJFAFBTJCEJOH-UHFFFAOYSA-N
MW679.82 g/mol
LogP6.21
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide

N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide (PubChem CID 71241198) has the molecular formula C29H32F3N7O3S3 and a molecular weight of 679.82 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide
PubChem CID71241198
Molecular FormulaC29H32F3N7O3S3
Molecular Weight679.82 g/mol
Exact Mass679.17
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide
SMILESCN(C)CCNS(=O)(=O)N1CCC(c2cc(Nc3ncc(Sc4ccccn4)cc3Oc3ccc(C(F)(F)F)cc3)sn2)CC1
InChIInChI=1S/C29H32F3N7O3S3/c1-38(2)16-13-35-45(40,41)39-14-10-20(11-15-39)24-18-27(44-37-24)36-28-25(42-22-8-6-21(7-9-22)29(30,31)32)17-23(19-34-28)43-26-5-3-4-12-33-26/h3-9,12,17-20,35H,10-11,13-16H2,1-2H3,(H,34,36)
InChIKeyKFJFAFBTJCEJOH-UHFFFAOYSA-N
XLogP6.21
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-sulfonamide;hydrochloride
CID 67487949
2-methoxy-1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 68710758
1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 87228674
tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate
CID 67490049
N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-2-amine;hydrochloride
CID 87229076
[[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]sulfonylamino] 2,2,2-trifluoroacetate
CID 87228991
1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 59291703
4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride
CID 87228822
4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid
CID 87228824
1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide
CID 20613481
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
1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-[(2-methyl-3-pyridinyl)sulfanyl]-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
CID 59291724

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide (CID 71241198) is N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide is CN(C)CCNS(=O)(=O)N1CCC(c2cc(Nc3ncc(Sc4ccccn4)cc3Oc3ccc(C(F)(F)F)cc3)sn2)CC1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide?
The InChIKey is KFJFAFBTJCEJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O3S3/c1-38(2)16-13-35-45(40,41)39-14-10-20(11-15-39)24-18-27(44-37-24)36-28-25(42-22-8-6-21(7-9-22)29(30,31)32)17-23(19-34-28)43-26-5-3-4-12-33-26/h3-9,12,17-20,35H,10-11,13-16H2,1-2H3,(H,34,36).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide?
N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide has a molecular weight of 679.82 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[5-[[5-pyridin-2-ylsulfanyl-3-[4-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]-1,2-thiazol-3-yl]piperidine-1-sulfonamide is sourced from PubChem (CID 71241198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).