5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine

C21H30N4OS — CID 155537490

IUPAC5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine
SMILESCOc1ccccc1N1CCN(CCCN2CCCc3ncsc3C2)CC1
InChIInChI=1S/C21H30N4OS/c1-26-20-8-3-2-7-19(20)25-14-12-23(13-15-25)10-5-11-24-9-4-6-18-21(16-24)27-17-22-18/h2-3,7-8,17H,4-6,9-16H2,1H3
InChIKeyJTOJOXGQNGJXCT-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.11
Rot. Bonds6

About 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine

5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine (PubChem CID 155537490) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine.

Molecular Properties

Compound Name5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine
PubChem CID155537490
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine
SMILESCOc1ccccc1N1CCN(CCCN2CCCc3ncsc3C2)CC1
InChIInChI=1S/C21H30N4OS/c1-26-20-8-3-2-7-19(20)25-14-12-23(13-15-25)10-5-11-24-9-4-6-18-21(16-24)27-17-22-18/h2-3,7-8,17H,4-6,9-16H2,1H3
InChIKeyJTOJOXGQNGJXCT-UHFFFAOYSA-N
XLogP3.11
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine?
The IUPAC name of 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine (CID 155537490) is 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine.
What is the SMILES notation for 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine?
The canonical SMILES for 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine is COc1ccccc1N1CCN(CCCN2CCCc3ncsc3C2)CC1.
What is the InChIKey of 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine?
The InChIKey is JTOJOXGQNGJXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-26-20-8-3-2-7-19(20)25-14-12-23(13-15-25)10-5-11-24-9-4-6-18-21(16-24)27-17-22-18/h2-3,7-8,17H,4-6,9-16H2,1H3.
What are the key properties of 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine?
5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine has a molecular weight of 386.57 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepine is sourced from PubChem (CID 155537490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).