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

C21H22F3N9OS — CID 134209105

IUPAC1-[7-[1-(dimethylamino)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCCC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)N(C)C
InChIInChI=1S/C21H22F3N9OS/c1-5-15(32(3)4)16-14(10-26-19-17(16)29-11(2)35-19)31-20(34)30-12-8-13(21(22,23)24)18(25-9-12)33-27-6-7-28-33/h6-10,15H,5H2,1-4H3,(H2,30,31,34)
InChIKeyJNNHVMMFZJCULS-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.65
Rot. Bonds6

About 1-[7-[1-(dimethylamino)propyl]-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)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134209105) has the molecular formula C21H22F3N9OS and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-[7-[1-(dimethylamino)propyl]-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)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID134209105
Molecular FormulaC21H22F3N9OS
Molecular Weight505.53 g/mol
Exact Mass505.16
IUPAC Name1-[7-[1-(dimethylamino)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCCC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)N(C)C
InChIInChI=1S/C21H22F3N9OS/c1-5-15(32(3)4)16-14(10-26-19-17(16)29-11(2)35-19)31-20(34)30-12-8-13(21(22,23)24)18(25-9-12)33-27-6-7-28-33/h6-10,15H,5H2,1-4H3,(H2,30,31,34)
InChIKeyJNNHVMMFZJCULS-UHFFFAOYSA-N
XLogP4.65
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.65
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)propyl]-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)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134209105) is 1-[7-[1-(dimethylamino)propyl]-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)propyl]-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)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is CCC(c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2sc(C)nc12)N(C)C.
What is the InChIKey of 1-[7-[1-(dimethylamino)propyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is JNNHVMMFZJCULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N9OS/c1-5-15(32(3)4)16-14(10-26-19-17(16)29-11(2)35-19)31-20(34)30-12-8-13(21(22,23)24)18(25-9-12)33-27-6-7-28-33/h6-10,15H,5H2,1-4H3,(H2,30,31,34).
What are the key properties of 1-[7-[1-(dimethylamino)propyl]-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)propyl]-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 505.53 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[1-(dimethylamino)propyl]-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 134209105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).