3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine

C21H28BrN5S — CID 139346507

IUPAC3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine
SMILESNCCCN1c2ccc(Br)cc2Sc2cc(N3CCN(CCN)CC3)ccc21
InChIInChI=1S/C21H28BrN5S/c22-16-2-4-18-20(14-16)28-21-15-17(3-5-19(21)27(18)8-1-6-23)26-12-10-25(9-7-24)11-13-26/h2-5,14-15H,1,6-13,23-24H2
InChIKeyKWYARUDKMVEWTB-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.48
Rot. Bonds6

About 3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine

3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine (PubChem CID 139346507) has the molecular formula C21H28BrN5S and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine
PubChem CID139346507
Molecular FormulaC21H28BrN5S
Molecular Weight462.46 g/mol
Exact Mass461.12
IUPAC Name3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine
SMILESNCCCN1c2ccc(Br)cc2Sc2cc(N3CCN(CCN)CC3)ccc21
InChIInChI=1S/C21H28BrN5S/c22-16-2-4-18-20(14-16)28-21-15-17(3-5-19(21)27(18)8-1-6-23)26-12-10-25(9-7-24)11-13-26/h2-5,14-15H,1,6-13,23-24H2
InChIKeyKWYARUDKMVEWTB-UHFFFAOYSA-N
XLogP3.48
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-piperazin-1-yl-7-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine
CID 139346707
3-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]propan-1-amine
CID 82346723
3-bromo-10-butylphenothiazine
CID 118645925
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
6-bromo-1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
CID 10766500
3,7-dibromo-10-(4-bromophenyl)phenothiazine
CID 638546
3-[4-(4-ethylphenyl)piperazin-1-yl]propan-1-amine
CID 82017690
3-(7-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-amine
CID 84644616
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanamine
CID 60869692
3-[4-(2,5-difluorophenyl)piperazin-1-yl]propan-1-amine
CID 82482240
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine
CID 98021183

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine?
The IUPAC name of 3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine (CID 139346507) is 3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine?
The canonical SMILES for 3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine is NCCCN1c2ccc(Br)cc2Sc2cc(N3CCN(CCN)CC3)ccc21.
What is the InChIKey of 3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine?
The InChIKey is KWYARUDKMVEWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN5S/c22-16-2-4-18-20(14-16)28-21-15-17(3-5-19(21)27(18)8-1-6-23)26-12-10-25(9-7-24)11-13-26/h2-5,14-15H,1,6-13,23-24H2.
What are the key properties of 3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine?
3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine has a molecular weight of 462.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-aminoethyl)piperazin-1-yl]-7-bromophenothiazin-10-yl]propan-1-amine is sourced from PubChem (CID 139346507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).