1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

C20H20F3N9OS — CID 134211619

IUPAC1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C(C)N(C)C)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C20H20F3N9OS/c1-10(31(3)4)15-14(9-25-18-16(15)28-11(2)34-18)30-19(33)29-12-7-13(20(21,22)23)17(24-8-12)32-26-5-6-27-32/h5-10H,1-4H3,(H2,29,30,33)
InChIKeyDBLMBHKIIDQDBL-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.26
Rot. Bonds5

About 1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134211619) has the molecular formula C20H20F3N9OS and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134211619
Molecular FormulaC20H20F3N9OS
Molecular Weight491.50 g/mol
Exact Mass491.15
IUPAC Name1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1nc2c(C(C)N(C)C)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1
InChIInChI=1S/C20H20F3N9OS/c1-10(31(3)4)15-14(9-25-18-16(15)28-11(2)34-18)30-19(33)29-12-7-13(20(21,22)23)17(24-8-12)32-26-5-6-27-32/h5-10H,1-4H3,(H2,29,30,33)
InChIKeyDBLMBHKIIDQDBL-UHFFFAOYSA-N
XLogP4.26
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134211619) is 1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1nc2c(C(C)N(C)C)c(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)cnc2s1.
What is the InChIKey of 1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is DBLMBHKIIDQDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N9OS/c1-10(31(3)4)15-14(9-25-18-16(15)28-11(2)34-18)30-19(33)29-12-7-13(20(21,22)23)17(24-8-12)32-26-5-6-27-32/h5-10H,1-4H3,(H2,29,30,33).
What are the key properties of 1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 491.50 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[1-(dimethylamino)ethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134211619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).