N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide

C24H30BrN7O2S — CID 145105626

IUPACN-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide
SMILESCC(=O)NS(=O)c1ccc(CN(CCc2ccc(Br)cc2)C2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C24H30BrN7O2S/c1-17(33)30-35(34)22-8-4-19(5-9-22)16-32(13-10-18-2-6-20(25)7-3-18)21-11-14-31(15-12-21)24-27-23(26)28-29-24/h2-9,21H,10-16H2,1H3,(H,30,33)(H3,26,27,28,29)
InChIKeyXLDMUPXTKCHCKJ-UHFFFAOYSA-N
MW560.52 g/mol
LogP3.02
Rot. Bonds9

About N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide

N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide (PubChem CID 145105626) has the molecular formula C24H30BrN7O2S and a molecular weight of 560.52 g/mol. Its IUPAC name is N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide.

Molecular Properties

Compound NameN-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide
PubChem CID145105626
Molecular FormulaC24H30BrN7O2S
Molecular Weight560.52 g/mol
Exact Mass559.14
IUPAC NameN-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide
SMILESCC(=O)NS(=O)c1ccc(CN(CCc2ccc(Br)cc2)C2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C24H30BrN7O2S/c1-17(33)30-35(34)22-8-4-19(5-9-22)16-32(13-10-18-2-6-20(25)7-3-18)21-11-14-31(15-12-21)24-27-23(26)28-29-24/h2-9,21H,10-16H2,1H3,(H,30,33)(H3,26,27,28,29)
InChIKeyXLDMUPXTKCHCKJ-UHFFFAOYSA-N
XLogP3.02
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide?
The IUPAC name of N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide (CID 145105626) is N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide.
What is the SMILES notation for N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide?
The canonical SMILES for N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide is CC(=O)NS(=O)c1ccc(CN(CCc2ccc(Br)cc2)C2CCN(c3n[nH]c(N)n3)CC2)cc1.
What is the InChIKey of N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide?
The InChIKey is XLDMUPXTKCHCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN7O2S/c1-17(33)30-35(34)22-8-4-19(5-9-22)16-32(13-10-18-2-6-20(25)7-3-18)21-11-14-31(15-12-21)24-27-23(26)28-29-24/h2-9,21H,10-16H2,1H3,(H,30,33)(H3,26,27,28,29).
What are the key properties of N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide?
N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide has a molecular weight of 560.52 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide is sourced from PubChem (CID 145105626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).