3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid

C20H19N7O4S — CID 118278750

IUPAC3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid
SMILESCc1nsc(Nc2ccc(C#N)cn2)c1C(=O)Nc1ccc(OCCCNC(=O)O)nc1
InChIInChI=1S/C20H19N7O4S/c1-12-17(19(32-27-12)26-15-5-3-13(9-21)10-23-15)18(28)25-14-4-6-16(24-11-14)31-8-2-7-22-20(29)30/h3-6,10-11,22H,2,7-8H2,1H3,(H,23,26)(H,25,28)(H,29,30)
InChIKeyHAKTWXJGKZNMIZ-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.15
Rot. Bonds9

About 3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid

3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid (PubChem CID 118278750) has the molecular formula C20H19N7O4S and a molecular weight of 453.48 g/mol. Its IUPAC name is 3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid.

Molecular Properties

Compound Name3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid
PubChem CID118278750
Molecular FormulaC20H19N7O4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid
SMILESCc1nsc(Nc2ccc(C#N)cn2)c1C(=O)Nc1ccc(OCCCNC(=O)O)nc1
InChIInChI=1S/C20H19N7O4S/c1-12-17(19(32-27-12)26-15-5-3-13(9-21)10-23-15)18(28)25-14-4-6-16(24-11-14)31-8-2-7-22-20(29)30/h3-6,10-11,22H,2,7-8H2,1H3,(H,23,26)(H,25,28)(H,29,30)
InChIKeyHAKTWXJGKZNMIZ-UHFFFAOYSA-N
XLogP3.15
TPSA162.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.15
H-Bond Donors ≤ 54
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
5-[(5-cyano-2-pyridinyl)amino]-3-methyl-N-(6-piperidin-3-yloxy-3-pyridinyl)-1,2-thiazole-4-carboxamide
CID 118278742
5-[(5-cyano-2-pyridinyl)amino]-N-[6-[1-(2-fluoroethyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 118278853
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-aminopropoxy)-3-pyridinyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
CID 118285134
[4-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]phenyl]carbamic acid
CID 118278844
3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 129059832
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
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-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
N-[6-(2-hydroxyethoxy)-3-pyridinyl]-3-methyl-5-[[2-(trifluoromethyl)-2,3-dihydropyrazin-5-yl]amino]-1,2-thiazole-4-carboxamide
CID 123192734

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid?
The IUPAC name of 3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid (CID 118278750) is 3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid.
What is the SMILES notation for 3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid?
The canonical SMILES for 3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid is Cc1nsc(Nc2ccc(C#N)cn2)c1C(=O)Nc1ccc(OCCCNC(=O)O)nc1.
What is the InChIKey of 3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid?
The InChIKey is HAKTWXJGKZNMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4S/c1-12-17(19(32-27-12)26-15-5-3-13(9-21)10-23-15)18(28)25-14-4-6-16(24-11-14)31-8-2-7-22-20(29)30/h3-6,10-11,22H,2,7-8H2,1H3,(H,23,26)(H,25,28)(H,29,30).
What are the key properties of 3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid?
3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid has a molecular weight of 453.48 g/mol, XLogP of 3.15, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[5-[(5-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]oxy]propylcarbamic acid is sourced from PubChem (CID 118278750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).