2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C17H18N6OS2 — CID 71802611

IUPAC2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1nn(-c2cc(SCC(=O)Nc3nccs3)ncn2)c2c1CCCC2
InChIInChI=1S/C17H18N6OS2/c1-11-12-4-2-3-5-13(12)23(22-11)14-8-16(20-10-19-14)26-9-15(24)21-17-18-6-7-25-17/h6-8,10H,2-5,9H2,1H3,(H,18,21,24)
InChIKeyUIHDVRYANWBIGT-UHFFFAOYSA-N
MW386.51 g/mol
LogP3.04
Rot. Bonds5

About 2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 71802611) has the molecular formula C17H18N6OS2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID71802611
Molecular FormulaC17H18N6OS2
Molecular Weight386.51 g/mol
Exact Mass386.10
IUPAC Name2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1nn(-c2cc(SCC(=O)Nc3nccs3)ncn2)c2c1CCCC2
InChIInChI=1S/C17H18N6OS2/c1-11-12-4-2-3-5-13(12)23(22-11)14-8-16(20-10-19-14)26-9-15(24)21-17-18-6-7-25-17/h6-8,10H,2-5,9H2,1H3,(H,18,21,24)
InChIKeyUIHDVRYANWBIGT-UHFFFAOYSA-N
XLogP3.04
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 71802611) is 2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is Cc1nn(-c2cc(SCC(=O)Nc3nccs3)ncn2)c2c1CCCC2.
What is the InChIKey of 2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is UIHDVRYANWBIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS2/c1-11-12-4-2-3-5-13(12)23(22-11)14-8-16(20-10-19-14)26-9-15(24)21-17-18-6-7-25-17/h6-8,10H,2-5,9H2,1H3,(H,18,21,24).
What are the key properties of 2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 386.51 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)pyrimidin-4-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 71802611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).