N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide

C25H31N3OS — CID 67827759

IUPACN-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide
SMILESO=C(NCC1CCC1)c1ccc2c(c1)N(CCCN1CCCC1)c1ccccc1S2
InChIInChI=1S/C25H31N3OS/c29-25(26-18-19-7-5-8-19)20-11-12-24-22(17-20)28(16-6-15-27-13-3-4-14-27)21-9-1-2-10-23(21)30-24/h1-2,9-12,17,19H,3-8,13-16,18H2,(H,26,29)
InChIKeyHIYZUQWFBCJDBQ-UHFFFAOYSA-N
MW421.61 g/mol
LogP5.31
Rot. Bonds7

About N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide

N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide (PubChem CID 67827759) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide
PubChem CID67827759
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC NameN-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide
SMILESO=C(NCC1CCC1)c1ccc2c(c1)N(CCCN1CCCC1)c1ccccc1S2
InChIInChI=1S/C25H31N3OS/c29-25(26-18-19-7-5-8-19)20-11-12-24-22(17-20)28(16-6-15-27-13-3-4-14-27)21-9-1-2-10-23(21)30-24/h1-2,9-12,17,19H,3-8,13-16,18H2,(H,26,29)
InChIKeyHIYZUQWFBCJDBQ-UHFFFAOYSA-N
XLogP5.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide?
The IUPAC name of N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide (CID 67827759) is N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide.
What is the SMILES notation for N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide?
The canonical SMILES for N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide is O=C(NCC1CCC1)c1ccc2c(c1)N(CCCN1CCCC1)c1ccccc1S2.
What is the InChIKey of N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide?
The InChIKey is HIYZUQWFBCJDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c29-25(26-18-19-7-5-8-19)20-11-12-24-22(17-20)28(16-6-15-27-13-3-4-14-27)21-9-1-2-10-23(21)30-24/h1-2,9-12,17,19H,3-8,13-16,18H2,(H,26,29).
What are the key properties of N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide?
N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide is sourced from PubChem (CID 67827759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).