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

C21H30N4OS — CID 155562463

IUPAC6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESCOc1ccccc1N1CCN(CCCN2CCc3ncsc3CC2)CC1
InChIInChI=1S/C21H30N4OS/c1-26-20-6-3-2-5-19(20)25-15-13-24(14-16-25)10-4-9-23-11-7-18-21(8-12-23)27-17-22-18/h2-3,5-6,17H,4,7-16H2,1H3
InChIKeyXBMPNPGMBILBPP-UHFFFAOYSA-N
MW386.57 g/mol
LogP2.76
Rot. Bonds6

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

6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 155562463) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID155562463
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESCOc1ccccc1N1CCN(CCCN2CCc3ncsc3CC2)CC1
InChIInChI=1S/C21H30N4OS/c1-26-20-6-3-2-5-19(20)25-15-13-24(14-16-25)10-4-9-23-11-7-18-21(8-12-23)27-17-22-18/h2-3,5-6,17H,4,7-16H2,1H3
InChIKeyXBMPNPGMBILBPP-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 155562463) is 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is COc1ccccc1N1CCN(CCCN2CCc3ncsc3CC2)CC1.
What is the InChIKey of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is XBMPNPGMBILBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-26-20-6-3-2-5-19(20)25-15-13-24(14-16-25)10-4-9-23-11-7-18-21(8-12-23)27-17-22-18/h2-3,5-6,17H,4,7-16H2,1H3.
What are the key properties of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 386.57 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 155562463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).