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

C17H15ClN8O2S — CID 162670250

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
SMILESCc1nc2c(C(C)O)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1
InChIInChI=1S/C17H15ClN8O2S/c1-8(27)13-12(7-20-16-14(13)23-9(2)29-16)25-17(28)24-10-5-11(18)15(19-6-10)26-21-3-4-22-26/h3-8,27H,1-2H3,(H2,24,25,28)
InChIKeyHOVHAPNMMLBLMK-UHFFFAOYSA-N
MW430.88 g/mol
LogP3.33
Rot. Bonds4

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (PubChem CID 162670250) has the molecular formula C17H15ClN8O2S and a molecular weight of 430.88 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
PubChem CID162670250
Molecular FormulaC17H15ClN8O2S
Molecular Weight430.88 g/mol
Exact Mass430.07
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
SMILESCc1nc2c(C(C)O)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1
InChIInChI=1S/C17H15ClN8O2S/c1-8(27)13-12(7-20-16-14(13)23-9(2)29-16)25-17(28)24-10-5-11(18)15(19-6-10)26-21-3-4-22-26/h3-8,27H,1-2H3,(H2,24,25,28)
InChIKeyHOVHAPNMMLBLMK-UHFFFAOYSA-N
XLogP3.33
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (CID 162670250) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is Cc1nc2c(C(C)O)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1.
What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
The InChIKey is HOVHAPNMMLBLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN8O2S/c1-8(27)13-12(7-20-16-14(13)23-9(2)29-16)25-17(28)24-10-5-11(18)15(19-6-10)26-21-3-4-22-26/h3-8,27H,1-2H3,(H2,24,25,28).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[7-(1-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea has a molecular weight of 430.88 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 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-hydroxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is sourced from PubChem (CID 162670250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).