3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine

C20H22N2OS — CID 18334617

IUPAC3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCCCN1c2ccccc2S(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C20H22N2OS/c1-4-12-21-13-7-14-22-17-8-5-6-9-18(17)24(23)19-11-10-15(2)16(3)20(19)22/h1,5-6,8-11,21H,7,12-14H2,2-3H3
InChIKeyMMHHUKWBZBYLQG-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.53
Rot. Bonds5

About 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine

3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine (PubChem CID 18334617) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine
PubChem CID18334617
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCCCN1c2ccccc2S(=O)c2ccc(C)c(C)c21
InChIInChI=1S/C20H22N2OS/c1-4-12-21-13-7-14-22-17-8-5-6-9-18(17)24(23)19-11-10-15(2)16(3)20(19)22/h1,5-6,8-11,21H,7,12-14H2,2-3H3
InChIKeyMMHHUKWBZBYLQG-UHFFFAOYSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propan-1-amine
CID 12052197
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[(5-methylfuran-2-yl)methyl]propan-1-amine
CID 20633041
1,2-dimethyl-10-(3-piperidin-1-ylpropyl)phenothiazine 5-oxide
CID 18334407
2-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]isoindole-1,3-dione
CID 12052205
2-[cyanomethyl-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]amino]acetonitrile
CID 163596583
N-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-4-fluorobenzenesulfonamide
CID 139795073
2-[2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethylamino]phenol
CID 18334453
1-[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl]-1,2,4-triazol-3-amine
CID 18334412
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-[[3-methoxy-5-(2-methylprop-1-enyl)thiophen-2-yl]methyl]propan-1-amine
CID 20715052
10-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-dimethylphenothiazine 5-oxide
CID 12052203
methyl 10-[3-(benzylamino)propyl]-8,9-dimethyl-5-oxophenothiazine-4-carboxylate
CID 18334608
4-[[3-(1,2-dimethyl-5-oxophenothiazin-10-yl)propyl-methylamino]methyl]phenol;methane
CID 160626614

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine (CID 18334617) is 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine is C#CCNCCCN1c2ccccc2S(=O)c2ccc(C)c(C)c21.
What is the InChIKey of 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine?
The InChIKey is MMHHUKWBZBYLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-4-12-21-13-7-14-22-17-8-5-6-9-18(17)24(23)19-11-10-15(2)16(3)20(19)22/h1,5-6,8-11,21H,7,12-14H2,2-3H3.
What are the key properties of 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine?
3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine has a molecular weight of 338.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethyl-5-oxophenothiazin-10-yl)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 18334617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).