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

C22H21ClN6O2S — CID 161182011

IUPAC1-[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
SMILESCOC[C@@H]1C[C@H]1c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12
InChIInChI=1S/C22H21ClN6O2S/c1-12-28-20-19(17-8-15(17)11-31-2)14(10-25-22(20)32-12)7-16(30)5-13-6-18(23)21(24-9-13)29-26-3-4-27-29/h3-4,6,9-10,15,17H,5,7-8,11H2,1-2H3/t15-,17+/m0/s1
InChIKeyUSOWZQXXDRJJBW-DOTOQJQBSA-N
MW468.97 g/mol
LogP3.73
Rot. Bonds8

About 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

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 (PubChem CID 161182011) has the molecular formula C22H21ClN6O2S and a molecular weight of 468.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID161182011
Molecular FormulaC22H21ClN6O2S
Molecular Weight468.97 g/mol
Exact Mass468.11
IUPAC Name1-[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
SMILESCOC[C@@H]1C[C@H]1c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12
InChIInChI=1S/C22H21ClN6O2S/c1-12-28-20-19(17-8-15(17)11-31-2)14(10-25-22(20)32-12)7-16(30)5-13-6-18(23)21(24-9-13)29-26-3-4-27-29/h3-4,6,9-10,15,17H,5,7-8,11H2,1-2H3/t15-,17+/m0/s1
InChIKeyUSOWZQXXDRJJBW-DOTOQJQBSA-N
XLogP3.73
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H]1C[C@H]1c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12.
What is the InChIKey of 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?
The InChIKey is USOWZQXXDRJJBW-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H21ClN6O2S/c1-12-28-20-19(17-8-15(17)11-31-2)14(10-25-22(20)32-12)7-16(30)5-13-6-18(23)21(24-9-13)29-26-3-4-27-29/h3-4,6,9-10,15,17H,5,7-8,11H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.97 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 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-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 161182011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).