2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C18H20N6O3S3 — CID 644597

IUPAC2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1)Nc1nccs1
InChIInChI=1S/C18H20N6O3S3/c25-15(20-17-19-8-11-28-17)12-29-18-21-16(22-23-18)13-4-6-14(7-5-13)30(26,27)24-9-2-1-3-10-24/h4-8,11H,1-3,9-10,12H2,(H,19,20,25)(H,21,22,23)
InChIKeySTBDGRDQNSSTBD-UHFFFAOYSA-N
MW464.60 g/mol
LogP2.83
Rot. Bonds7

About 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 644597) has the molecular formula C18H20N6O3S3 and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID644597
Molecular FormulaC18H20N6O3S3
Molecular Weight464.60 g/mol
Exact Mass464.08
IUPAC Name2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1)Nc1nccs1
InChIInChI=1S/C18H20N6O3S3/c25-15(20-17-19-8-11-28-17)12-29-18-21-16(22-23-18)13-4-6-14(7-5-13)30(26,27)24-9-2-1-3-10-24/h4-8,11H,1-3,9-10,12H2,(H,19,20,25)(H,21,22,23)
InChIKeySTBDGRDQNSSTBD-UHFFFAOYSA-N
XLogP2.83
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 644597) is 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1)Nc1nccs1.
What is the InChIKey of 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is STBDGRDQNSSTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S3/c25-15(20-17-19-8-11-28-17)12-29-18-21-16(22-23-18)13-4-6-14(7-5-13)30(26,27)24-9-2-1-3-10-24/h4-8,11H,1-3,9-10,12H2,(H,19,20,25)(H,21,22,23).
What are the key properties of 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 464.60 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 644597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).