N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide

C24H22N4OS — CID 134013361

IUPACN-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide
SMILESN#CCCN(Cc1cccnc1)C(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H22N4OS/c25-13-6-15-27(18-19-7-5-14-26-17-19)24(29)12-16-28-20-8-1-3-10-22(20)30-23-11-4-2-9-21(23)28/h1-5,7-11,14,17H,6,12,15-16,18H2
InChIKeyKDZYLCXCEBXVQV-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.02
Rot. Bonds7

About N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide

N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 134013361) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide
PubChem CID134013361
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC NameN-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide
SMILESN#CCCN(Cc1cccnc1)C(=O)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H22N4OS/c25-13-6-15-27(18-19-7-5-14-26-17-19)24(29)12-16-28-20-8-1-3-10-22(20)30-23-11-4-2-9-21(23)28/h1-5,7-11,14,17H,6,12,15-16,18H2
InChIKeyKDZYLCXCEBXVQV-UHFFFAOYSA-N
XLogP5.02
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 99161117
3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 78800494
N-(2-cyanoethyl)-3-(4-oxocinnolin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 86864871
N-(2-cyanoethyl)-2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47084127
2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 78803583
N-(2-cyanoethyl)-4-phenyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-2-carboxamide
CID 71999371
N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 86864873
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
2-(1-aminocyclobutyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 79852125

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide (CID 134013361) is N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide is N#CCCN(Cc1cccnc1)C(=O)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is KDZYLCXCEBXVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c25-13-6-15-27(18-19-7-5-14-26-17-19)24(29)12-16-28-20-8-1-3-10-22(20)30-23-11-4-2-9-21(23)28/h1-5,7-11,14,17H,6,12,15-16,18H2.
What are the key properties of N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide?
N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 414.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-phenothiazin-10-yl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 134013361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).