4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide

C22H17ClN2O2S — CID 102095506

IUPAC4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide
SMILESO=C(CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21)Nc1ccccc1
InChIInChI=1S/C22H17ClN2O2S/c23-15-10-11-20-18(14-15)25(17-8-4-5-9-19(17)28-20)22(27)13-12-21(26)24-16-6-2-1-3-7-16/h1-11,14H,12-13H2,(H,24,26)
InChIKeyQANHGAZNRUAITC-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.89
Rot. Bonds4

About 4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide

4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide (PubChem CID 102095506) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide
PubChem CID102095506
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide
SMILESO=C(CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21)Nc1ccccc1
InChIInChI=1S/C22H17ClN2O2S/c23-15-10-11-20-18(14-15)25(17-8-4-5-9-19(17)28-20)22(27)13-12-21(26)24-16-6-2-1-3-7-16/h1-11,14H,12-13H2,(H,24,26)
InChIKeyQANHGAZNRUAITC-UHFFFAOYSA-N
XLogP5.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698
1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide
CID 14027132
[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772493
1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ylpropan-1-one
CID 1304402
2-azido-1-(2-chlorophenothiazin-10-yl)ethanone
CID 86728072
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043
1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride
CID 44658220
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone;hydrochloride
CID 2861917
3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4756386
5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757406

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide?
The IUPAC name of 4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide (CID 102095506) is 4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide?
The canonical SMILES for 4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide is O=C(CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21)Nc1ccccc1.
What is the InChIKey of 4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide?
The InChIKey is QANHGAZNRUAITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c23-15-10-11-20-18(14-15)25(17-8-4-5-9-19(17)28-20)22(27)13-12-21(26)24-16-6-2-1-3-7-16/h1-11,14H,12-13H2,(H,24,26).
What are the key properties of 4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide?
4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide has a molecular weight of 408.91 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 102095506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).