(2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C31H38N4O5S — CID 170062972

IUPAC(2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C#N)c2c(c1C)O[C@@H](C1CCC(N3CC(OC4CC4)C3)CC1)CO2
InChIInChI=1S/C31H38N4O5S/c1-17-10-27(41-3)25(31(37)34-17)13-33-30(36)24-11-20(12-32)29-28(18(24)2)40-26(16-38-29)19-4-6-21(7-5-19)35-14-23(15-35)39-22-8-9-22/h10-11,19,21-23,26H,4-9,13-16H2,1-3H3,(H,33,36)(H,34,37)/t19?,21?,26-/m1/s1
InChIKeyLWNCBIHKNTWFMT-YBFPRZSNSA-N
MW578.74 g/mol
LogP4.08
Rot. Bonds8

About (2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

(2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 170062972) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is (2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name(2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID170062972
Molecular FormulaC31H38N4O5S
Molecular Weight578.74 g/mol
Exact Mass578.26
IUPAC Name(2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C#N)c2c(c1C)O[C@@H](C1CCC(N3CC(OC4CC4)C3)CC1)CO2
InChIInChI=1S/C31H38N4O5S/c1-17-10-27(41-3)25(31(37)34-17)13-33-30(36)24-11-20(12-32)29-28(18(24)2)40-26(16-38-29)19-4-6-21(7-5-19)35-14-23(15-35)39-22-8-9-22/h10-11,19,21-23,26H,4-9,13-16H2,1-3H3,(H,33,36)(H,34,37)/t19?,21?,26-/m1/s1
InChIKeyLWNCBIHKNTWFMT-YBFPRZSNSA-N
XLogP4.08
TPSA116.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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Related Compounds

(2S)-5-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170063046
(2S)-5-chloro-2-[4-[(3S)-3-methoxypyrrolidin-1-yl]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170062570
(2S)-5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(4-morpholin-4-ylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170062494
(2R)-5-chloro-2-[1-(cyclopropylmethyl)piperidin-4-yl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170064583
5-chloro-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(oxetan-3-ylmethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170063421
5-chloro-2-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170063428
7-(difluoromethoxy)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 166743916
7-(3,3-difluorocyclobutyl)-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 166743951
7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide
CID 166743965
(2S)-6,7-dichloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 166743736
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-2-(4-oxocyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170064897
(2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 170062969

Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of (2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 170062972) is (2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for (2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for (2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C#N)c2c(c1C)O[C@@H](C1CCC(N3CC(OC4CC4)C3)CC1)CO2.
What is the InChIKey of (2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is LWNCBIHKNTWFMT-YBFPRZSNSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-17-10-27(41-3)25(31(37)34-17)13-33-30(36)24-11-20(12-32)29-28(18(24)2)40-26(16-38-29)19-4-6-21(7-5-19)35-14-23(15-35)39-22-8-9-22/h10-11,19,21-23,26H,4-9,13-16H2,1-3H3,(H,33,36)(H,34,37)/t19?,21?,26-/m1/s1.
What are the key properties of (2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
(2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 578.74 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyano-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-8-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 170062972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).