5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide

C17H26ClN7O3S — CID 121422694

IUPAC5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide
SMILESCN(CC1=CC(C(=O)NS(C)(=O)=O)=C(Cl)CC1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C17H26ClN7O3S/c1-24(12-5-7-25(8-6-12)17-20-16(19)21-22-17)10-11-3-4-14(18)13(9-11)15(26)23-29(2,27)28/h9,12H,3-8,10H2,1-2H3,(H,23,26)(H3,19,20,21,22)
InChIKeyQASDLWDRGKNNRZ-UHFFFAOYSA-N
MW443.96 g/mol
LogP0.58
Rot. Bonds6

About 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide

5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 121422694) has the molecular formula C17H26ClN7O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide
PubChem CID121422694
Molecular FormulaC17H26ClN7O3S
Molecular Weight443.96 g/mol
Exact Mass443.15
IUPAC Name5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide
SMILESCN(CC1=CC(C(=O)NS(C)(=O)=O)=C(Cl)CC1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C17H26ClN7O3S/c1-24(12-5-7-25(8-6-12)17-20-16(19)21-22-17)10-11-3-4-14(18)13(9-11)15(26)23-29(2,27)28/h9,12H,3-8,10H2,1-2H3,(H,23,26)(H3,19,20,21,22)
InChIKeyQASDLWDRGKNNRZ-UHFFFAOYSA-N
XLogP0.58
TPSA137.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide (CID 121422694) is 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide is CN(CC1=CC(C(=O)NS(C)(=O)=O)=C(Cl)CC1)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is QASDLWDRGKNNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN7O3S/c1-24(12-5-7-25(8-6-12)17-20-16(19)21-22-17)10-11-3-4-14(18)13(9-11)15(26)23-29(2,27)28/h9,12H,3-8,10H2,1-2H3,(H,23,26)(H3,19,20,21,22).
What are the key properties of 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide?
5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]methyl]-2-chloro-N-methylsulfonylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 121422694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).