2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

C18H20N4S — CID 154685732

IUPAC2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESCc1nc2c(s1)CCN(C(C)c1ccc3nccnc3c1)CC2
InChIInChI=1S/C18H20N4S/c1-12(14-3-4-15-17(11-14)20-8-7-19-15)22-9-5-16-18(6-10-22)23-13(2)21-16/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
InChIKeyXXPVNHKEMIXAHD-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.56
Rot. Bonds2

About 2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 154685732) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID154685732
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESCc1nc2c(s1)CCN(C(C)c1ccc3nccnc3c1)CC2
InChIInChI=1S/C18H20N4S/c1-12(14-3-4-15-17(11-14)20-8-7-19-15)22-9-5-16-18(6-10-22)23-13(2)21-16/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
InChIKeyXXPVNHKEMIXAHD-UHFFFAOYSA-N
XLogP3.56
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine with MolForge

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Related Compounds

6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine
CID 164762728
ethane;2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine
CID 154685761
N-[6-[1-(2,1,3-benzothiadiazol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
CID 154685614
6-[1-[4-(5-methylsulfanyl-2-pyridinyl)piperazin-1-yl]ethyl]quinoxaline
CID 130377123
3-methyl-5-[4-[(1S)-1-quinoxalin-6-ylethyl]piperazin-1-yl]-1,3,4-oxadiazol-2-one
CID 130377034
2-methyl-1-[2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
CID 130366452
2-methyl-5-[1-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 167102077
6-[1-[3-[(2,6-dimethyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethyl]quinoxaline;sulfane
CID 161243207
5-[1-(4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl)ethyl]-1,3-benzothiazole
CID 154685730
5-[(1R)-1-(2-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethyl]-1,3-benzothiazole
CID 146412703
6-[1-(thietan-2-yl)ethyl]quinoxaline
CID 137438674
2-methyl-5-[(1R)-1-[4-(5-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 156777332

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 154685732) is 2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is Cc1nc2c(s1)CCN(C(C)c1ccc3nccnc3c1)CC2.
What is the InChIKey of 2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is XXPVNHKEMIXAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-12(14-3-4-15-17(11-14)20-8-7-19-15)22-9-5-16-18(6-10-22)23-13(2)21-16/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3.
What are the key properties of 2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 324.45 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1-quinoxalin-6-ylethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 154685732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).