4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine

C25H27N3S — CID 90794479

IUPAC4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine
SMILESCC1C(CCc2ccccc2)NCCN1C1=c2ccsc2=Cc2ccccc2N1
InChIInChI=1S/C25H27N3S/c1-18-22(12-11-19-7-3-2-4-8-19)26-14-15-28(18)25-21-13-16-29-24(21)17-20-9-5-6-10-23(20)27-25/h2-10,13,16-18,22,26-27H,11-12,14-15H2,1H3
InChIKeyTZCXUFYDHAVKJA-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.36
Rot. Bonds4

About 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine

4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine (PubChem CID 90794479) has the molecular formula C25H27N3S and a molecular weight of 401.58 g/mol. Its IUPAC name is 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine.

Molecular Properties

Compound Name4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine
PubChem CID90794479
Molecular FormulaC25H27N3S
Molecular Weight401.58 g/mol
Exact Mass401.19
IUPAC Name4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine
SMILESCC1C(CCc2ccccc2)NCCN1C1=c2ccsc2=Cc2ccccc2N1
InChIInChI=1S/C25H27N3S/c1-18-22(12-11-19-7-3-2-4-8-19)26-14-15-28(18)25-21-13-16-29-24(21)17-20-9-5-6-10-23(20)27-25/h2-10,13,16-18,22,26-27H,11-12,14-15H2,1H3
InChIKeyTZCXUFYDHAVKJA-UHFFFAOYSA-N
XLogP3.36
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2403260
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CID 44343933
4-o-Tolyl-piperazine-1-carbothioic acid o-tolylamide
CID 779377
4-(2-Fluoro-phenyl)-piperazine-1-carbothioic acid (2-ethyl-phenyl)-amide
CID 858977
4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 3192055
1-(1-(4-Methylpiperazin-1-yl)-1-phenylpropan-2-yl)-3-(o-tolyl)thiourea
CID 3416080
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CID 2372119

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine?
The IUPAC name of 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine (CID 90794479) is 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine.
What is the SMILES notation for 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine?
The canonical SMILES for 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine is CC1C(CCc2ccccc2)NCCN1C1=c2ccsc2=Cc2ccccc2N1.
What is the InChIKey of 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine?
The InChIKey is TZCXUFYDHAVKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3S/c1-18-22(12-11-19-7-3-2-4-8-19)26-14-15-28(18)25-21-13-16-29-24(21)17-20-9-5-6-10-23(20)27-25/h2-10,13,16-18,22,26-27H,11-12,14-15H2,1H3.
What are the key properties of 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine?
4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine has a molecular weight of 401.58 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(2-phenylethyl)piperazin-1-yl]-5H-thieno[3,2-c][1]benzazepine is sourced from PubChem (CID 90794479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).