(2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

C24H25N5O2S — CID 2078516

IUPAC(2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1cc2nnc(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)n2c2ccccc12
InChIInChI=1S/C24H25N5O2S/c1-16-15-22-26-27-24(29(22)21-6-4-3-5-20(16)21)32-17(2)23(30)25-18-7-9-19(10-8-18)28-11-13-31-14-12-28/h3-10,15,17H,11-14H2,1-2H3,(H,25,30)/t17-/m0/s1
InChIKeyDZDRZAUBTBEOBV-KRWDZBQOSA-N
MW447.56 g/mol
LogP4.15
Rot. Bonds5

About (2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

(2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 2078516) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID2078516
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name(2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1cc2nnc(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)n2c2ccccc12
InChIInChI=1S/C24H25N5O2S/c1-16-15-22-26-27-24(29(22)21-6-4-3-5-20(16)21)32-17(2)23(30)25-18-7-9-19(10-8-18)28-11-13-31-14-12-28/h3-10,15,17H,11-14H2,1-2H3,(H,25,30)/t17-/m0/s1
InChIKeyDZDRZAUBTBEOBV-KRWDZBQOSA-N
XLogP4.15
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 2078516) is (2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is Cc1cc2nnc(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)n2c2ccccc12.
What is the InChIKey of (2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is DZDRZAUBTBEOBV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-16-15-22-26-27-24(29(22)21-6-4-3-5-20(16)21)32-17(2)23(30)25-18-7-9-19(10-8-18)28-11-13-31-14-12-28/h3-10,15,17H,11-14H2,1-2H3,(H,25,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 447.56 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 2078516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).