N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide

C21H25FN6OS2 — CID 55996092

IUPACN-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H25FN6OS2/c1-15(29)26(2)20-23-17(13-30-20)14-31-21-25-24-19(12-27-10-4-3-5-11-27)28(21)18-8-6-16(22)7-9-18/h6-9,13H,3-5,10-12,14H2,1-2H3
InChIKeyCXJAVGPRKSXMHZ-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.12
Rot. Bonds7

About N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide

N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide (PubChem CID 55996092) has the molecular formula C21H25FN6OS2 and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
PubChem CID55996092
Molecular FormulaC21H25FN6OS2
Molecular Weight460.60 g/mol
Exact Mass460.15
IUPAC NameN-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H25FN6OS2/c1-15(29)26(2)20-23-17(13-30-20)14-31-21-25-24-19(12-27-10-4-3-5-11-27)28(21)18-8-6-16(22)7-9-18/h6-9,13H,3-5,10-12,14H2,1-2H3
InChIKeyCXJAVGPRKSXMHZ-UHFFFAOYSA-N
XLogP4.12
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
The IUPAC name of N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide (CID 55996092) is N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
The canonical SMILES for N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide is CC(=O)N(C)c1nc(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cs1.
What is the InChIKey of N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
The InChIKey is CXJAVGPRKSXMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6OS2/c1-15(29)26(2)20-23-17(13-30-20)14-31-21-25-24-19(12-27-10-4-3-5-11-27)28(21)18-8-6-16(22)7-9-18/h6-9,13H,3-5,10-12,14H2,1-2H3.
What are the key properties of N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide?
N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide has a molecular weight of 460.60 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide is sourced from PubChem (CID 55996092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).