(5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

C22H29N5O5S — CID 5287928

IUPAC(5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2C=CCn3c(=O)n(CCS(=O)(=O)c4ccccc4)c(=O)n32)CC1
InChIInChI=1S/C22H29N5O5S/c23-17-10-8-16(9-11-17)15-24-20(28)19-7-4-12-26-21(29)25(22(30)27(19)26)13-14-33(31,32)18-5-2-1-3-6-18/h1-7,16-17,19H,8-15,23H2,(H,24,28)/t16?,17?,19-/m0/s1
InChIKeyPTMIAKQUJFKTNB-TVPLGVNVSA-N
MW475.57 g/mol
LogP0.03
Rot. Bonds7

About (5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

(5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide (PubChem CID 5287928) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is (5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
PubChem CID5287928
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name(5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2C=CCn3c(=O)n(CCS(=O)(=O)c4ccccc4)c(=O)n32)CC1
InChIInChI=1S/C22H29N5O5S/c23-17-10-8-16(9-11-17)15-24-20(28)19-7-4-12-26-21(29)25(22(30)27(19)26)13-14-33(31,32)18-5-2-1-3-6-18/h1-7,16-17,19H,8-15,23H2,(H,24,28)/t16?,17?,19-/m0/s1
InChIKeyPTMIAKQUJFKTNB-TVPLGVNVSA-N
XLogP0.03
TPSA138.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide?
The IUPAC name of (5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide (CID 5287928) is (5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide.
What is the SMILES notation for (5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide?
The canonical SMILES for (5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is NC1CCC(CNC(=O)[C@@H]2C=CCn3c(=O)n(CCS(=O)(=O)c4ccccc4)c(=O)n32)CC1.
What is the InChIKey of (5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide?
The InChIKey is PTMIAKQUJFKTNB-TVPLGVNVSA-N. The full InChI is InChI=1S/C22H29N5O5S/c23-17-10-8-16(9-11-17)15-24-20(28)19-7-4-12-26-21(29)25(22(30)27(19)26)13-14-33(31,32)18-5-2-1-3-6-18/h1-7,16-17,19H,8-15,23H2,(H,24,28)/t16?,17?,19-/m0/s1.
What are the key properties of (5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide?
(5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4-aminocyclohexyl)methyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is sourced from PubChem (CID 5287928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).