1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

C22H23ClN8O2S — CID 134217611

IUPAC1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
SMILESCOCCN(c1c(NC(=O)Nc2ccc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12)C1CC1
InChIInChI=1S/C22H23ClN8O2S/c1-13-27-19-20(30(9-10-33-2)15-4-5-15)17(12-24-21(19)34-13)29-22(32)28-14-3-6-18(16(23)11-14)31-25-7-8-26-31/h3,6-8,11-12,15H,4-5,9-10H2,1-2H3,(H2,28,29,32)
InChIKeyYKHXINQPGFZGKG-UHFFFAOYSA-N
MW499.00 g/mol
LogP4.49
Rot. Bonds8

About 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (PubChem CID 134217611) has the molecular formula C22H23ClN8O2S and a molecular weight of 499.00 g/mol. Its IUPAC name is 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
PubChem CID134217611
Molecular FormulaC22H23ClN8O2S
Molecular Weight499.00 g/mol
Exact Mass498.14
IUPAC Name1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
SMILESCOCCN(c1c(NC(=O)Nc2ccc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12)C1CC1
InChIInChI=1S/C22H23ClN8O2S/c1-13-27-19-20(30(9-10-33-2)15-4-5-15)17(12-24-21(19)34-13)29-22(32)28-14-3-6-18(16(23)11-14)31-25-7-8-26-31/h3,6-8,11-12,15H,4-5,9-10H2,1-2H3,(H2,28,29,32)
InChIKeyYKHXINQPGFZGKG-UHFFFAOYSA-N
XLogP4.49
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-chloro-4-(triazol-2-yl)phenyl]-3-(2-methyl-7-propan-2-yl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
CID 134209029
1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134209546
1-(3-chloro-4-imidazol-1-ylphenyl)-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134208946
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-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-2-methoxy-6-(triazol-2-yl)-3-pyridinyl]-3-(2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
CID 163499188
1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-[1-(methoxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134217614
1-[5-chloro-2-methoxy-4-(triazol-1-yl)phenyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134208955
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-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(4-fluoro-2-methoxyphenyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
CID 134209663
1-[5-bromo-4-(methoxymethyl)-6-methyl-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155708225
5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3544747

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The IUPAC name of 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (CID 134217611) is 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.
What is the SMILES notation for 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The canonical SMILES for 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is COCCN(c1c(NC(=O)Nc2ccc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12)C1CC1.
What is the InChIKey of 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The InChIKey is YKHXINQPGFZGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O2S/c1-13-27-19-20(30(9-10-33-2)15-4-5-15)17(12-24-21(19)34-13)29-22(32)28-14-3-6-18(16(23)11-14)31-25-7-8-26-31/h3,6-8,11-12,15H,4-5,9-10H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea has a molecular weight of 499.00 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[cyclopropyl(2-methoxyethyl)amino]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is sourced from PubChem (CID 134217611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).