N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

C23H21N5OS2 — CID 46304282

IUPACN-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
SMILESCc1cc(C)c2c(c1)c(C)cc1nnc(SC(C)C(=O)Nc3nc4ccccc4s3)n12
InChIInChI=1S/C23H21N5OS2/c1-12-9-14(3)20-16(10-12)13(2)11-19-26-27-23(28(19)20)30-15(4)21(29)25-22-24-17-7-5-6-8-18(17)31-22/h5-11,15H,1-4H3,(H,24,25,29)
InChIKeyACYHRTFYGIINIC-UHFFFAOYSA-N
MW447.59 g/mol
LogP5.54
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 46304282) has the molecular formula C23H21N5OS2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
PubChem CID46304282
Molecular FormulaC23H21N5OS2
Molecular Weight447.59 g/mol
Exact Mass447.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
SMILESCc1cc(C)c2c(c1)c(C)cc1nnc(SC(C)C(=O)Nc3nc4ccccc4s3)n12
InChIInChI=1S/C23H21N5OS2/c1-12-9-14(3)20-16(10-12)13(2)11-19-26-27-23(28(19)20)30-15(4)21(29)25-22-24-17-7-5-6-8-18(17)31-22/h5-11,15H,1-4H3,(H,24,25,29)
InChIKeyACYHRTFYGIINIC-UHFFFAOYSA-N
XLogP5.54
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 55753771
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46303811
prop-2-enyl 4-methyl-2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-1,3-thiazole-5-carboxylate
CID 46304298
ethyl 2-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 46304384
N-[4-[2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]phenyl]acetamide
CID 46304424
N-(1,3-benzothiazol-2-yl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25239044
N-[3-cyano-4-(4-methoxyphenyl)thiophen-2-yl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304463
N-(1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51203335
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304476
N-[4-(diethylsulfamoyl)phenyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46304320
(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417261
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304138

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 46304282) is N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is Cc1cc(C)c2c(c1)c(C)cc1nnc(SC(C)C(=O)Nc3nc4ccccc4s3)n12.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
The InChIKey is ACYHRTFYGIINIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS2/c1-12-9-14(3)20-16(10-12)13(2)11-19-26-27-23(28(19)20)30-15(4)21(29)25-22-24-17-7-5-6-8-18(17)31-22/h5-11,15H,1-4H3,(H,24,25,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?
N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 447.59 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46304282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).