4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine

C22H29N3OS2 — CID 11465942

IUPAC4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccccc3Sc3sc(C(C)C)cc32)CCN1C
InChIInChI=1S/C22H29N3OS2/c1-15(2)20-13-17-21(25-11-10-24(3)16(14-25)9-12-26-4)23-18-7-5-6-8-19(18)27-22(17)28-20/h5-8,13,15-16H,9-12,14H2,1-4H3/t16-/m0/s1
InChIKeyRAVUUWHYRPVJER-INIZCTEOSA-N
MW415.63 g/mol
LogP5.07
Rot. Bonds4

About 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine

4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine (PubChem CID 11465942) has the molecular formula C22H29N3OS2 and a molecular weight of 415.63 g/mol. Its IUPAC name is 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine.

Molecular Properties

Compound Name4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine
PubChem CID11465942
Molecular FormulaC22H29N3OS2
Molecular Weight415.63 g/mol
Exact Mass415.18
IUPAC Name4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine
SMILESCOCC[C@H]1CN(C2=Nc3ccccc3Sc3sc(C(C)C)cc32)CCN1C
InChIInChI=1S/C22H29N3OS2/c1-15(2)20-13-17-21(25-11-10-24(3)16(14-25)9-12-26-4)23-18-7-5-6-8-19(18)27-22(17)28-20/h5-8,13,15-16H,9-12,14H2,1-4H3/t16-/m0/s1
InChIKeyRAVUUWHYRPVJER-INIZCTEOSA-N
XLogP5.07
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine?
The IUPAC name of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine (CID 11465942) is 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine.
What is the SMILES notation for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine?
The canonical SMILES for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine is COCC[C@H]1CN(C2=Nc3ccccc3Sc3sc(C(C)C)cc32)CCN1C.
What is the InChIKey of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine?
The InChIKey is RAVUUWHYRPVJER-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3OS2/c1-15(2)20-13-17-21(25-11-10-24(3)16(14-25)9-12-26-4)23-18-7-5-6-8-19(18)27-22(17)28-20/h5-8,13,15-16H,9-12,14H2,1-4H3/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine?
4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine has a molecular weight of 415.63 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine is sourced from PubChem (CID 11465942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).