(4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile

C18H28N4OS — CID 153036522

IUPAC(4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile
SMILESN#CN1CC[C@@H]2CCN(C3NCC(C4CCCCC4)S3)C(=O)[C@H]2C1
InChIInChI=1S/C18H28N4OS/c19-12-21-8-6-13-7-9-22(17(23)15(13)11-21)18-20-10-16(24-18)14-4-2-1-3-5-14/h13-16,18,20H,1-11H2/t13-,15+,16?,18?/m1/s1
InChIKeySYWOZQHAYGIYLF-SPCOIHFJSA-N
MW348.52 g/mol
LogP2.21
Rot. Bonds2

About (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile

(4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile (PubChem CID 153036522) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name(4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile
PubChem CID153036522
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name(4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile
SMILESN#CN1CC[C@@H]2CCN(C3NCC(C4CCCCC4)S3)C(=O)[C@H]2C1
InChIInChI=1S/C18H28N4OS/c19-12-21-8-6-13-7-9-22(17(23)15(13)11-21)18-20-10-16(24-18)14-4-2-1-3-5-14/h13-16,18,20H,1-11H2/t13-,15+,16?,18?/m1/s1
InChIKeySYWOZQHAYGIYLF-SPCOIHFJSA-N
XLogP2.21
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(9aR)-2-[5-[(1S,2S)-2-methylcyclohexyl]-1,3-thiazolidin-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 149307631
(9aR)-1-oxo-2-[5-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 162453286
(9aR)-2-[5-(3-cyanocyclohexyl)-1,3-diazinan-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 146752319
2-propan-2-yl-3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[c]pyridin-1-one
CID 155351261
(9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 162453280
3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione
CID 64963770
2-cyclohexylpyrrolidin-3-one
CID 83826982
1-cyclooctyl-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 64956962
5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonitrile
CID 103195519
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)pyrrolidine-1-carbonitrile
CID 158609263
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
4-cyclohexyl-2-methyldiazetidin-3-one
CID 170227805

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile?
The IUPAC name of (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile (CID 153036522) is (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile.
What is the SMILES notation for (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile?
The canonical SMILES for (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile is N#CN1CC[C@@H]2CCN(C3NCC(C4CCCCC4)S3)C(=O)[C@H]2C1.
What is the InChIKey of (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile?
The InChIKey is SYWOZQHAYGIYLF-SPCOIHFJSA-N. The full InChI is InChI=1S/C18H28N4OS/c19-12-21-8-6-13-7-9-22(17(23)15(13)11-21)18-20-10-16(24-18)14-4-2-1-3-5-14/h13-16,18,20H,1-11H2/t13-,15+,16?,18?/m1/s1.
What are the key properties of (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile?
(4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile has a molecular weight of 348.52 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile is sourced from PubChem (CID 153036522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).