N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide

C19H25N5O3S2 — CID 55860301

IUPACN-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide
SMILESCOc1ccc2c(C)cc3nn(CN4CCCC(NS(C)(=O)=O)C4)c(=S)n3c2c1
InChIInChI=1S/C19H25N5O3S2/c1-13-9-18-20-23(12-22-8-4-5-14(11-22)21-29(3,25)26)19(28)24(18)17-10-15(27-2)6-7-16(13)17/h6-7,9-10,14,21H,4-5,8,11-12H2,1-3H3
InChIKeyIOYCOYMSXITDRH-UHFFFAOYSA-N
MW435.58 g/mol
LogP2.31
Rot. Bonds5

About N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide

N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide (PubChem CID 55860301) has the molecular formula C19H25N5O3S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide
PubChem CID55860301
Molecular FormulaC19H25N5O3S2
Molecular Weight435.58 g/mol
Exact Mass435.14
IUPAC NameN-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide
SMILESCOc1ccc2c(C)cc3nn(CN4CCCC(NS(C)(=O)=O)C4)c(=S)n3c2c1
InChIInChI=1S/C19H25N5O3S2/c1-13-9-18-20-23(12-22-8-4-5-14(11-22)21-29(3,25)26)19(28)24(18)17-10-15(27-2)6-7-16(13)17/h6-7,9-10,14,21H,4-5,8,11-12H2,1-3H3
InChIKeyIOYCOYMSXITDRH-UHFFFAOYSA-N
XLogP2.31
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide with MolForge

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Related Compounds

8-methoxy-5-methyl-2-[[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
CID 51509800
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione
CID 55860170
N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55861352
N-[1-[1-(3-methoxyphenyl)ethyl]piperidin-3-yl]methanesulfonamide
CID 71866104
N-[1-(3-methoxyphenyl)piperidin-3-yl]methanesulfonamide
CID 56791986
N-[(3R)-1-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 97159828
N-[(3R)-1-[(4-phenylmethoxyindazol-1-yl)methyl]piperidin-3-yl]methanesulfonamide
CID 96509525
N-[1-(6-methoxyquinolin-2-yl)piperidin-3-yl]methanesulfonamide
CID 163354804
N-[1-(2,4-dimethoxybenzoyl)piperidin-3-yl]methanesulfonamide
CID 51079114
methyl 5-[[(3S)-3-(methanesulfonamido)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 94032684
5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
CID 134018699
N-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzenesulfonamide
CID 95708462

Frequently Asked Questions

What is the IUPAC name of N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide (CID 55860301) is N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide is COc1ccc2c(C)cc3nn(CN4CCCC(NS(C)(=O)=O)C4)c(=S)n3c2c1.
What is the InChIKey of N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is IOYCOYMSXITDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S2/c1-13-9-18-20-23(12-22-8-4-5-14(11-22)21-29(3,25)26)19(28)24(18)17-10-15(27-2)6-7-16(13)17/h6-7,9-10,14,21H,4-5,8,11-12H2,1-3H3.
What are the key properties of N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide?
N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 435.58 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 55860301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).