10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine

C22H22N2S — CID 100978337

IUPAC10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine
SMILESCC(CN1C=CC=CC=C1)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H22N2S/c1-18(16-23-14-8-2-3-9-15-23)17-24-19-10-4-6-12-21(19)25-22-13-7-5-11-20(22)24/h2-15,18H,16-17H2,1H3
InChIKeyWHPKTCIAFQBVLC-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.82
Rot. Bonds4

About 10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine

10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine (PubChem CID 100978337) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine.

Molecular Properties

Compound Name10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine
PubChem CID100978337
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Name10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine
SMILESCC(CN1C=CC=CC=C1)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H22N2S/c1-18(16-23-14-8-2-3-9-15-23)17-24-19-10-4-6-12-21(19)25-22-13-7-5-11-20(22)24/h2-15,18H,16-17H2,1H3
InChIKeyWHPKTCIAFQBVLC-UHFFFAOYSA-N
XLogP5.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 15558621
1-phenothiazin-10-ylpropan-2-amine;hydroiodide
CID 173450767
azane;10-(2-chloropropyl)phenothiazine
CID 70621156
N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide
CID 12715275
10-(2,3,3-trimethylbutyl)phenothiazine
CID 134538471
10-(2-methyl-4-pyrrolidin-1-ylbutyl)phenothiazine
CID 15882871
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;hydrate;dihydrochloride
CID 68867493
N,N-diethyl-1-phenothiazin-10-ylpropan-2-amine;dihydrochloride
CID 23615719
diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium
CID 40508051
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;mercury(2+);diiodide;dihydroiodide
CID 138399821
N-methyl-1-phenothiazin-10-yl-N-(trideuteriomethyl)propan-2-amine
CID 46219426
(2R,3R)-2,3-dihydroxybutanedioic acid;bis((2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine)
CID 91827206

Frequently Asked Questions

What is the IUPAC name of 10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine?
The IUPAC name of 10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine (CID 100978337) is 10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine.
What is the SMILES notation for 10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine?
The canonical SMILES for 10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine is CC(CN1C=CC=CC=C1)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine?
The InChIKey is WHPKTCIAFQBVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c1-18(16-23-14-8-2-3-9-15-23)17-24-19-10-4-6-12-21(19)25-22-13-7-5-11-20(22)24/h2-15,18H,16-17H2,1H3.
What are the key properties of 10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine?
10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine has a molecular weight of 346.50 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine is sourced from PubChem (CID 100978337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).