1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one

C21H19ClN6O2S — CID 147060237

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
SMILESCc1nc2c(C3(CO)CC3)c(CC(=O)Cc3cnc(-n4nccn4)c(Cl)c3)cnc2s1
InChIInChI=1S/C21H19ClN6O2S/c1-12-27-18-17(21(11-29)2-3-21)14(10-24-20(18)31-12)8-15(30)6-13-7-16(22)19(23-9-13)28-25-4-5-26-28/h4-5,7,9-10,29H,2-3,6,8,11H2,1H3
InChIKeyBDAJWRVLNRZDOG-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.01
Rot. Bonds7

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one (PubChem CID 147060237) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
PubChem CID147060237
Molecular FormulaC21H19ClN6O2S
Molecular Weight454.94 g/mol
Exact Mass454.10
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
SMILESCc1nc2c(C3(CO)CC3)c(CC(=O)Cc3cnc(-n4nccn4)c(Cl)c3)cnc2s1
InChIInChI=1S/C21H19ClN6O2S/c1-12-27-18-17(21(11-29)2-3-21)14(10-24-20(18)31-12)8-15(30)6-13-7-16(22)19(23-9-13)28-25-4-5-26-28/h4-5,7,9-10,29H,2-3,6,8,11H2,1H3
InChIKeyBDAJWRVLNRZDOG-UHFFFAOYSA-N
XLogP3.01
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one with MolForge

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Related Compounds

1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 159796749
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
CID 161182011
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-[(dimethylamino)methyl]cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134217483
1-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
CID 159802630
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
CID 153073901
1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one
CID 160701266
1-[7-(2-methoxypropan-2-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 159676346
1-[5-chloro-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[cyclopropyl(methoxy)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
CID 152978713
1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 148676969
1-(8-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)propan-2-one
CID 176510951
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(4,4-difluoropiperidin-1-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134217590
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)quinolin-3-yl]propan-2-one
CID 157451117

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one (CID 147060237) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one is Cc1nc2c(C3(CO)CC3)c(CC(=O)Cc3cnc(-n4nccn4)c(Cl)c3)cnc2s1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The InChIKey is BDAJWRVLNRZDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c1-12-27-18-17(21(11-29)2-3-21)14(10-24-20(18)31-12)8-15(30)6-13-7-16(22)19(23-9-13)28-25-4-5-26-28/h4-5,7,9-10,29H,2-3,6,8,11H2,1H3.
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one has a molecular weight of 454.94 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 147060237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).