1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one

C21H26N2OS — CID 30244

IUPAC1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one
SMILESCCCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIInChI=1S/C21H26N2OS/c1-4-8-19(24)16-11-12-21-18(15-16)23(14-7-13-22(2)3)17-9-5-6-10-20(17)25-21/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3
InChIKeyGRVZGPLWLJJPKF-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.22
Rot. Bonds7

About 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one

1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one (PubChem CID 30244) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one
PubChem CID30244
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one
SMILESCCCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIInChI=1S/C21H26N2OS/c1-4-8-19(24)16-11-12-21-18(15-16)23(14-7-13-22(2)3)17-9-5-6-10-20(17)25-21/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3
InChIKeyGRVZGPLWLJJPKF-UHFFFAOYSA-N
XLogP5.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one?
The IUPAC name of 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one (CID 30244) is 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one.
What is the SMILES notation for 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one?
The canonical SMILES for 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one is CCCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.
What is the InChIKey of 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one?
The InChIKey is GRVZGPLWLJJPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-4-8-19(24)16-11-12-21-18(15-16)23(14-7-13-22(2)3)17-9-5-6-10-20(17)25-21/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3.
What are the key properties of 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one?
1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one has a molecular weight of 354.52 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]butan-1-one is sourced from PubChem (CID 30244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).