2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine

C28H30N6S2 — CID 11577158

IUPAC2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C)sc6c5CC4)n3C)cccc2n1
InChIInChI=1S/C28H30N6S2/c1-18-8-10-22-23(6-4-7-24(22)29-18)27-31-32-28(33(27)3)35-17-5-14-34-15-12-20-9-11-25-26(21(20)13-16-34)36-19(2)30-25/h4,6-11H,5,12-17H2,1-3H3
InChIKeyJOZMHQIYXRYITJ-UHFFFAOYSA-N
MW514.72 g/mol
LogP5.84
Rot. Bonds6

About 2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine

2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine (PubChem CID 11577158) has the molecular formula C28H30N6S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine.

Molecular Properties

Compound Name2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine
PubChem CID11577158
Molecular FormulaC28H30N6S2
Molecular Weight514.72 g/mol
Exact Mass514.20
IUPAC Name2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine
SMILESCc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C)sc6c5CC4)n3C)cccc2n1
InChIInChI=1S/C28H30N6S2/c1-18-8-10-22-23(6-4-7-24(22)29-18)27-31-32-28(33(27)3)35-17-5-14-34-15-12-20-9-11-25-26(21(20)13-16-34)36-19(2)30-25/h4,6-11H,5,12-17H2,1-3H3
InChIKeyJOZMHQIYXRYITJ-UHFFFAOYSA-N
XLogP5.84
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine?
The IUPAC name of 2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine (CID 11577158) is 2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine.
What is the SMILES notation for 2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine?
The canonical SMILES for 2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine is Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc6nc(C)sc6c5CC4)n3C)cccc2n1.
What is the InChIKey of 2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine?
The InChIKey is JOZMHQIYXRYITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6S2/c1-18-8-10-22-23(6-4-7-24(22)29-18)27-31-32-28(33(27)3)35-17-5-14-34-15-12-20-9-11-25-26(21(20)13-16-34)36-19(2)30-25/h4,6-11H,5,12-17H2,1-3H3.
What are the key properties of 2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine?
2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine has a molecular weight of 514.72 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine is sourced from PubChem (CID 11577158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).