2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine

C25H26ClN3S — CID 135251831

IUPAC2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
SMILESClc1ccc2c(c1)N(CCCN1CCN(c3ccccc3)CC1)c1ccccc1S2
InChIInChI=1S/C25H26ClN3S/c26-20-11-12-25-23(19-20)29(22-9-4-5-10-24(22)30-25)14-6-13-27-15-17-28(18-16-27)21-7-2-1-3-8-21/h1-5,7-12,19H,6,13-18H2
InChIKeyTXRYMBMFAYFLJP-UHFFFAOYSA-N
MW436.02 g/mol
LogP6.16
Rot. Bonds5

About 2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine

2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine (PubChem CID 135251831) has the molecular formula C25H26ClN3S and a molecular weight of 436.02 g/mol. Its IUPAC name is 2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Name2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
PubChem CID135251831
Molecular FormulaC25H26ClN3S
Molecular Weight436.02 g/mol
Exact Mass435.15
IUPAC Name2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
SMILESClc1ccc2c(c1)N(CCCN1CCN(c3ccccc3)CC1)c1ccccc1S2
InChIInChI=1S/C25H26ClN3S/c26-20-11-12-25-23(19-20)29(22-9-4-5-10-24(22)30-25)14-6-13-27-15-17-28(18-16-27)21-7-2-1-3-8-21/h1-5,7-12,19H,6,13-18H2
InChIKeyTXRYMBMFAYFLJP-UHFFFAOYSA-N
XLogP6.16
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine?
The IUPAC name of 2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine (CID 135251831) is 2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine.
What is the SMILES notation for 2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine?
The canonical SMILES for 2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine is Clc1ccc2c(c1)N(CCCN1CCN(c3ccccc3)CC1)c1ccccc1S2.
What is the InChIKey of 2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine?
The InChIKey is TXRYMBMFAYFLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3S/c26-20-11-12-25-23(19-20)29(22-9-4-5-10-24(22)30-25)14-6-13-27-15-17-28(18-16-27)21-7-2-1-3-8-21/h1-5,7-12,19H,6,13-18H2.
What are the key properties of 2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine?
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine has a molecular weight of 436.02 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 135251831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).