N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

C18H18F3N7O2S — CID 118285134

IUPACN-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cncc(C(F)(F)F)n2)c1C(=O)Nc1ccc(OCCCN)nc1
InChIInChI=1S/C18H18F3N7O2S/c1-10-15(16(29)25-11-3-4-14(24-7-11)30-6-2-5-22)17(31-28-10)27-13-9-23-8-12(26-13)18(19,20)21/h3-4,7-9H,2,5-6,22H2,1H3,(H,25,29)(H,26,27)
InChIKeyPQLNBIJDNPAORL-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.38
Rot. Bonds8

About N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 118285134) has the molecular formula C18H18F3N7O2S and a molecular weight of 453.45 g/mol. Its IUPAC name is N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
PubChem CID118285134
Molecular FormulaC18H18F3N7O2S
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC NameN-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cncc(C(F)(F)F)n2)c1C(=O)Nc1ccc(OCCCN)nc1
InChIInChI=1S/C18H18F3N7O2S/c1-10-15(16(29)25-11-3-4-14(24-7-11)30-6-2-5-22)17(31-28-10)27-13-9-23-8-12(26-13)18(19,20)21/h3-4,7-9H,2,5-6,22H2,1H3,(H,25,29)(H,26,27)
InChIKeyPQLNBIJDNPAORL-UHFFFAOYSA-N
XLogP3.38
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid
CID 118278718
3-methyl-N-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 144895064
N-[6-[3-[2,2-difluoroethyl(methyl)amino]propoxy]-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 118285114
N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 118284782
N-[6-(2-hydroxyethoxy)-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
CID 123192734
3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 129059832
3-methyl-N-[6-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 118278620
3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid
CID 118278750
3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-N-[6-[3-(3,3,3-trifluoropropylamino)propoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide
CID 123745880
N-[6-[3-(2,2-difluoroethylamino)propoxy]-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
CID 123292230
tert-butyl 4-[[5-[[3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 118278989
N-[6-(2,4-difluorophenoxy)-3-pyridinyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 90317760

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 118285134) is N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cncc(C(F)(F)F)n2)c1C(=O)Nc1ccc(OCCCN)nc1.
What is the InChIKey of N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The InChIKey is PQLNBIJDNPAORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2S/c1-10-15(16(29)25-11-3-4-14(24-7-11)30-6-2-5-22)17(31-28-10)27-13-9-23-8-12(26-13)18(19,20)21/h3-4,7-9H,2,5-6,22H2,1H3,(H,25,29)(H,26,27).
What are the key properties of N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118285134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).