1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one

C21H27N5O2S — CID 55309075

IUPAC1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2nnc3cc(C)c4ccc(OC)cc4n23)CC1
InChIInChI=1S/C21H27N5O2S/c1-5-24-8-10-25(11-9-24)20(27)15(3)29-21-23-22-19-12-14(2)17-7-6-16(28-4)13-18(17)26(19)21/h6-7,12-13,15H,5,8-11H2,1-4H3
InChIKeyRSGZLDZQNDQWSP-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.84
Rot. Bonds5

About 1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one

1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one (PubChem CID 55309075) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one
PubChem CID55309075
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one
SMILESCCN1CCN(C(=O)C(C)Sc2nnc3cc(C)c4ccc(OC)cc4n23)CC1
InChIInChI=1S/C21H27N5O2S/c1-5-24-8-10-25(11-9-24)20(27)15(3)29-21-23-22-19-12-14(2)17-7-6-16(28-4)13-18(17)26(19)21/h6-7,12-13,15H,5,8-11H2,1-4H3
InChIKeyRSGZLDZQNDQWSP-UHFFFAOYSA-N
XLogP2.84
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-Methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 1276764
2-(8-Ethoxy-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 646257
2-(8-Ethoxy-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-(2-methyl-piperidin-1-yl)-ethanone
CID 648093
2-(8-Methoxy-5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1-(2-methyl-piperidin-1-yl)-ethanone
CID 653644
2-(4,7-Dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 1135584
1-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1135671
2-(8-Methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1172037
1-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1172094
N-(3-methoxyphenyl)-2-({2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)butanamide
CID 4155718
N-(2-Methoxyphenyl)-2-{[1,2,4]triazolo[4,3-A]quinolin-1-ylsulfanyl}propanamide
CID 4641311
2-[4-(4-Methoxy-phenyl)-7,7-dimethyl-6,9-dihydro-7H-8-oxa-1,2,3a,5-tetraaza-cyclopenta[a]naphthalen-3-ylsulfanyl]-N-phenyl-propionamide
CID 5191568
2-[[6-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7531325

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one (CID 55309075) is 1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one is CCN1CCN(C(=O)C(C)Sc2nnc3cc(C)c4ccc(OC)cc4n23)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one?
The InChIKey is RSGZLDZQNDQWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-5-24-8-10-25(11-9-24)20(27)15(3)29-21-23-22-19-12-14(2)17-7-6-16(28-4)13-18(17)26(19)21/h6-7,12-13,15H,5,8-11H2,1-4H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one?
1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one has a molecular weight of 413.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 55309075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).