N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide

C24H23N5OS — CID 155216156

IUPACN-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide
SMILESCc1ncc(NC(=O)c2cccc(S)c2)cc1-c1cnc(N2CC(C)(C)C2)c(C#N)c1
InChIInChI=1S/C24H23N5OS/c1-15-21(9-19(12-26-15)28-23(30)16-5-4-6-20(31)8-16)18-7-17(10-25)22(27-11-18)29-13-24(2,3)14-29/h4-9,11-12,31H,13-14H2,1-3H3,(H,28,30)
InChIKeyOCZUCBUENRFKFI-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.71
Rot. Bonds4

About N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide

N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide (PubChem CID 155216156) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide
PubChem CID155216156
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC NameN-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide
SMILESCc1ncc(NC(=O)c2cccc(S)c2)cc1-c1cnc(N2CC(C)(C)C2)c(C#N)c1
InChIInChI=1S/C24H23N5OS/c1-15-21(9-19(12-26-15)28-23(30)16-5-4-6-20(31)8-16)18-7-17(10-25)22(27-11-18)29-13-24(2,3)14-29/h4-9,11-12,31H,13-14H2,1-3H3,(H,28,30)
InChIKeyOCZUCBUENRFKFI-UHFFFAOYSA-N
XLogP4.71
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide with MolForge

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Related Compounds

N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide
CID 130405002
N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-cyclopropylpyridine-4-carboxamide
CID 155216301
N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
CID 130405036
N-[5-[5-cyano-6-(2-oxo-1-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130405140
N-[5-(5-cyano-6-methyl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130417877
(Z,2E)-4-amino-2-(aminomethylidene)-5-cyano-N-[5-[5-cyano-6-(3-methyl-3-nitrosoazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-5-methylhex-3-enamide
CID 155216151
N-[5-[5-cyano-6-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 130405112
N-[5-[6-(ethylamino)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 166656717
N-[5-[5-cyano-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130405023
2-(2-cyanopropan-2-yl)-N-[5-[5-cyano-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 130417896
N-[5-[5-(3-cyanooxolan-3-yl)-6-ethoxy-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 134609472
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-4-methylphenyl]-5-fluoro-5-methylhex-3-enamide
CID 155216212

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide?
The IUPAC name of N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide (CID 155216156) is N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide.
What is the SMILES notation for N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide?
The canonical SMILES for N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide is Cc1ncc(NC(=O)c2cccc(S)c2)cc1-c1cnc(N2CC(C)(C)C2)c(C#N)c1.
What is the InChIKey of N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide?
The InChIKey is OCZUCBUENRFKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-15-21(9-19(12-26-15)28-23(30)16-5-4-6-20(31)8-16)18-7-17(10-25)22(27-11-18)29-13-24(2,3)14-29/h4-9,11-12,31H,13-14H2,1-3H3,(H,28,30).
What are the key properties of N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide?
N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide has a molecular weight of 429.55 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-cyano-6-(3,3-dimethylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-sulfanylbenzamide is sourced from PubChem (CID 155216156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).