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

C22H22N4OS — CID 40579205

IUPAC(2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
SMILESCc1cc2nnc(S[C@@H](C)C(=O)N(C)Cc3ccccc3)n2c2ccccc12
InChIInChI=1S/C22H22N4OS/c1-15-13-20-23-24-22(26(20)19-12-8-7-11-18(15)19)28-16(2)21(27)25(3)14-17-9-5-4-6-10-17/h4-13,16H,14H2,1-3H3/t16-/m0/s1
InChIKeyARHGJDHCHTYPFI-INIZCTEOSA-N
MW390.51 g/mol
LogP4.33
Rot. Bonds5

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

(2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 40579205) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
PubChem CID40579205
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
SMILESCc1cc2nnc(S[C@@H](C)C(=O)N(C)Cc3ccccc3)n2c2ccccc12
InChIInChI=1S/C22H22N4OS/c1-15-13-20-23-24-22(26(20)19-12-8-7-11-18(15)19)28-16(2)21(27)25(3)14-17-9-5-4-6-10-17/h4-13,16H,14H2,1-3H3/t16-/m0/s1
InChIKeyARHGJDHCHTYPFI-INIZCTEOSA-N
XLogP4.33
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 40579205) is (2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is Cc1cc2nnc(S[C@@H](C)C(=O)N(C)Cc3ccccc3)n2c2ccccc12.
What is the InChIKey of (2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
The InChIKey is ARHGJDHCHTYPFI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15-13-20-23-24-22(26(20)19-12-8-7-11-18(15)19)28-16(2)21(27)25(3)14-17-9-5-4-6-10-17/h4-13,16H,14H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
(2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 390.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 40579205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).