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

C24H30ClN3S — CID 135251810

IUPAC2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
SMILESClc1ccc2c(c1)N(CCCN1CCC(N3CCCC3)CC1)c1ccccc1S2
InChIInChI=1S/C24H30ClN3S/c25-19-8-9-24-22(18-19)28(21-6-1-2-7-23(21)29-24)15-5-12-26-16-10-20(11-17-26)27-13-3-4-14-27/h1-2,6-9,18,20H,3-5,10-17H2
InChIKeyYNQPDQYWJPAYRN-UHFFFAOYSA-N
MW428.05 g/mol
LogP5.89
Rot. Bonds5

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

2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine (PubChem CID 135251810) has the molecular formula C24H30ClN3S and a molecular weight of 428.05 g/mol. Its IUPAC name is 2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Name2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
PubChem CID135251810
Molecular FormulaC24H30ClN3S
Molecular Weight428.05 g/mol
Exact Mass427.18
IUPAC Name2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
SMILESClc1ccc2c(c1)N(CCCN1CCC(N3CCCC3)CC1)c1ccccc1S2
InChIInChI=1S/C24H30ClN3S/c25-19-8-9-24-22(18-19)28(21-6-1-2-7-23(21)29-24)15-5-12-26-16-10-20(11-17-26)27-13-3-4-14-27/h1-2,6-9,18,20H,3-5,10-17H2
InChIKeyYNQPDQYWJPAYRN-UHFFFAOYSA-N
XLogP5.89
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.05
LogP ≤ 55.89
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-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine?
The IUPAC name of 2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine (CID 135251810) is 2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine.
What is the SMILES notation for 2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine?
The canonical SMILES for 2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine is Clc1ccc2c(c1)N(CCCN1CCC(N3CCCC3)CC1)c1ccccc1S2.
What is the InChIKey of 2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine?
The InChIKey is YNQPDQYWJPAYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3S/c25-19-8-9-24-22(18-19)28(21-6-1-2-7-23(21)29-24)15-5-12-26-16-10-20(11-17-26)27-13-3-4-14-27/h1-2,6-9,18,20H,3-5,10-17H2.
What are the key properties of 2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine?
2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine has a molecular weight of 428.05 g/mol, XLogP of 5.89, 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-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 135251810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).