1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine

C26H37N5S — CID 90281838

IUPAC1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine
SMILESCCCCc1cc(N2CCN(C)CC2)cc2c1Nc1ccc(N3CCN(C)CC3)cc1S2
InChIInChI=1S/C26H37N5S/c1-4-5-6-20-17-22(31-15-11-29(3)12-16-31)19-25-26(20)27-23-8-7-21(18-24(23)32-25)30-13-9-28(2)10-14-30/h7-8,17-19,27H,4-6,9-16H2,1-3H3
InChIKeyIZHSUIXHJZIKDX-UHFFFAOYSA-N
MW451.68 g/mol
LogP4.74
Rot. Bonds5

About 1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine

1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine (PubChem CID 90281838) has the molecular formula C26H37N5S and a molecular weight of 451.68 g/mol. Its IUPAC name is 1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine.

Molecular Properties

Compound Name1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine
PubChem CID90281838
Molecular FormulaC26H37N5S
Molecular Weight451.68 g/mol
Exact Mass451.28
IUPAC Name1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine
SMILESCCCCc1cc(N2CCN(C)CC2)cc2c1Nc1ccc(N3CCN(C)CC3)cc1S2
InChIInChI=1S/C26H37N5S/c1-4-5-6-20-17-22(31-15-11-29(3)12-16-31)19-25-26(20)27-23-8-7-21(18-24(23)32-25)30-13-9-28(2)10-14-30/h7-8,17-19,27H,4-6,9-16H2,1-3H3
InChIKeyIZHSUIXHJZIKDX-UHFFFAOYSA-N
XLogP4.74
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.68
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine?
The IUPAC name of 1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine (CID 90281838) is 1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine.
What is the SMILES notation for 1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine?
The canonical SMILES for 1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine is CCCCc1cc(N2CCN(C)CC2)cc2c1Nc1ccc(N3CCN(C)CC3)cc1S2.
What is the InChIKey of 1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine?
The InChIKey is IZHSUIXHJZIKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5S/c1-4-5-6-20-17-22(31-15-11-29(3)12-16-31)19-25-26(20)27-23-8-7-21(18-24(23)32-25)30-13-9-28(2)10-14-30/h7-8,17-19,27H,4-6,9-16H2,1-3H3.
What are the key properties of 1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine?
1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine has a molecular weight of 451.68 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,7-bis(4-methylpiperazin-1-yl)-10H-phenothiazine is sourced from PubChem (CID 90281838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).