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

C18H15ClN8OS — CID 134217397

IUPAC1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
SMILESCc1nc2c(C3CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1
InChIInChI=1S/C18H15ClN8OS/c1-9-24-15-14(10-2-3-10)13(8-21-17(15)29-9)26-18(28)25-11-6-12(19)16(20-7-11)27-22-4-5-23-27/h4-8,10H,2-3H2,1H3,(H2,25,26,28)
InChIKeyXMSUSMBKQDWEMI-UHFFFAOYSA-N
MW426.89 g/mol
LogP4.15
Rot. Bonds4

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea (PubChem CID 134217397) has the molecular formula C18H15ClN8OS and a molecular weight of 426.89 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-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-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
PubChem CID134217397
Molecular FormulaC18H15ClN8OS
Molecular Weight426.89 g/mol
Exact Mass426.08
IUPAC Name1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea
SMILESCc1nc2c(C3CC3)c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnc2s1
InChIInChI=1S/C18H15ClN8OS/c1-9-24-15-14(10-2-3-10)13(8-21-17(15)29-9)26-18(28)25-11-6-12(19)16(20-7-11)27-22-4-5-23-27/h4-8,10H,2-3H2,1H3,(H2,25,26,28)
InChIKeyXMSUSMBKQDWEMI-UHFFFAOYSA-N
XLogP4.15
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-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-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea (CID 134217397) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea is Cc1nc2c(C3CC3)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-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea?
The InChIKey is XMSUSMBKQDWEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN8OS/c1-9-24-15-14(10-2-3-10)13(8-21-17(15)29-9)26-18(28)25-11-6-12(19)16(20-7-11)27-22-4-5-23-27/h4-8,10H,2-3H2,1H3,(H2,25,26,28).
What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea?
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea has a molecular weight of 426.89 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(7-cyclopropyl-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)urea is sourced from PubChem (CID 134217397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).