N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide

C18H20N2O2S — CID 78857040

IUPACN-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide
SMILESCC(CO)NC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H20N2O2S/c1-13(12-21)19-18(22)10-11-20-14-6-2-4-8-16(14)23-17-9-5-3-7-15(17)20/h2-9,13,21H,10-12H2,1H3,(H,19,22)
InChIKeyYQFDAEQVDQKDPQ-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.18
Rot. Bonds5

About N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide

N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide (PubChem CID 78857040) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide
PubChem CID78857040
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide
SMILESCC(CO)NC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H20N2O2S/c1-13(12-21)19-18(22)10-11-20-14-6-2-4-8-16(14)23-17-9-5-3-7-15(17)20/h2-9,13,21H,10-12H2,1H3,(H,19,22)
InChIKeyYQFDAEQVDQKDPQ-UHFFFAOYSA-N
XLogP3.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide
CID 112771464
N-[(2R)-2-(ethylamino)propyl]-3-phenothiazin-10-ylpropanamide
CID 120655173
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 5185612
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2111863
3-phenothiazin-10-yl-N'-phenylpropanehydrazide
CID 78775040
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074
N-[2-(ethylamino)ethyl]-3-phenothiazin-10-ylpropanamide;hydrochloride
CID 119505196
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-phenothiazin-10-ylpropanoate
CID 2368197
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenothiazin-10-ylpropanoate
CID 4648149
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
3-phenothiazin-10-yl-N-pyridin-3-ylpropanamide
CID 2106288

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide (CID 78857040) is N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide is CC(CO)NC(=O)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide?
The InChIKey is YQFDAEQVDQKDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-13(12-21)19-18(22)10-11-20-14-6-2-4-8-16(14)23-17-9-5-3-7-15(17)20/h2-9,13,21H,10-12H2,1H3,(H,19,22).
What are the key properties of N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide?
N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide has a molecular weight of 328.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-3-phenothiazin-10-ylpropanamide is sourced from PubChem (CID 78857040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).