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

C19H22N2O2S — CID 112771464

IUPACN-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide
SMILESCCC(CO)NC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H22N2O2S/c1-2-14(13-22)20-19(23)11-12-21-15-7-3-5-9-17(15)24-18-10-6-4-8-16(18)21/h3-10,14,22H,2,11-13H2,1H3,(H,20,23)
InChIKeyKUPDVDYPHIMSGD-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.57
Rot. Bonds6

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

N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide (PubChem CID 112771464) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide
PubChem CID112771464
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide
SMILESCCC(CO)NC(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H22N2O2S/c1-2-14(13-22)20-19(23)11-12-21-15-7-3-5-9-17(15)24-18-10-6-4-8-16(18)21/h3-10,14,22H,2,11-13H2,1H3,(H,20,23)
InChIKeyKUPDVDYPHIMSGD-UHFFFAOYSA-N
XLogP3.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide (CID 112771464) is N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide is CCC(CO)NC(=O)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide?
The InChIKey is KUPDVDYPHIMSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-2-14(13-22)20-19(23)11-12-21-15-7-3-5-9-17(15)24-18-10-6-4-8-16(18)21/h3-10,14,22H,2,11-13H2,1H3,(H,20,23).
What are the key properties of N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide?
N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide has a molecular weight of 342.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-3-phenothiazin-10-ylpropanamide is sourced from PubChem (CID 112771464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).