2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide

C27H40N6O5S — CID 18731185

IUPAC2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide
SMILESCc1ccc(OC(C)C(=O)NCCO)c(OS(=O)NC(c2nnc3cc(C(C)(C)C)[nH]n23)C2CCCCC2)c1
InChIInChI=1S/C27H40N6O5S/c1-17-11-12-20(37-18(2)26(35)28-13-14-34)21(15-17)38-39(36)32-24(19-9-7-6-8-10-19)25-30-29-23-16-22(27(3,4)5)31-33(23)25/h11-12,15-16,18-19,24,31-32,34H,6-10,13-14H2,1-5H3,(H,28,35)
InChIKeyXFCNMFFYCGBZNY-UHFFFAOYSA-N
MW560.72 g/mol
LogP3.41
Rot. Bonds11

About 2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide

2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide (PubChem CID 18731185) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide
PubChem CID18731185
Molecular FormulaC27H40N6O5S
Molecular Weight560.72 g/mol
Exact Mass560.28
IUPAC Name2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide
SMILESCc1ccc(OC(C)C(=O)NCCO)c(OS(=O)NC(c2nnc3cc(C(C)(C)C)[nH]n23)C2CCCCC2)c1
InChIInChI=1S/C27H40N6O5S/c1-17-11-12-20(37-18(2)26(35)28-13-14-34)21(15-17)38-39(36)32-24(19-9-7-6-8-10-19)25-30-29-23-16-22(27(3,4)5)31-33(23)25/h11-12,15-16,18-19,24,31-32,34H,6-10,13-14H2,1-5H3,(H,28,35)
InChIKeyXFCNMFFYCGBZNY-UHFFFAOYSA-N
XLogP3.41
TPSA142.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide?
The IUPAC name of 2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide (CID 18731185) is 2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for 2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for 2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide is Cc1ccc(OC(C)C(=O)NCCO)c(OS(=O)NC(c2nnc3cc(C(C)(C)C)[nH]n23)C2CCCCC2)c1.
What is the InChIKey of 2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide?
The InChIKey is XFCNMFFYCGBZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-17-11-12-20(37-18(2)26(35)28-13-14-34)21(15-17)38-39(36)32-24(19-9-7-6-8-10-19)25-30-29-23-16-22(27(3,4)5)31-33(23)25/h11-12,15-16,18-19,24,31-32,34H,6-10,13-14H2,1-5H3,(H,28,35).
What are the key properties of 2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide?
2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide has a molecular weight of 560.72 g/mol, XLogP of 3.41, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-cyclohexylmethyl]sulfinamoyloxy-4-methylphenoxy]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 18731185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).