3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide

C22H38N4O3S2 — CID 156678488

IUPAC3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide
SMILESCC1NNC(N2C(=O)C(CC3CCCCC3)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)S1
InChIInChI=1S/C22H38N4O3S2/c1-14-23-24-21(30-14)26-19-13-16(31(28,29)25-22(2)10-11-22)8-9-17(19)18(20(26)27)12-15-6-4-3-5-7-15/h14-19,21,23-25H,3-13H2,1-2H3
InChIKeyWVTAOVFFPYJXHO-UHFFFAOYSA-N
MW470.71 g/mol
LogP2.89
Rot. Bonds6

About 3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide

3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide (PubChem CID 156678488) has the molecular formula C22H38N4O3S2 and a molecular weight of 470.71 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide
PubChem CID156678488
Molecular FormulaC22H38N4O3S2
Molecular Weight470.71 g/mol
Exact Mass470.24
IUPAC Name3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide
SMILESCC1NNC(N2C(=O)C(CC3CCCCC3)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)S1
InChIInChI=1S/C22H38N4O3S2/c1-14-23-24-21(30-14)26-19-13-16(31(28,29)25-22(2)10-11-22)8-9-17(19)18(20(26)27)12-15-6-4-3-5-7-15/h14-19,21,23-25H,3-13H2,1-2H3
InChIKeyWVTAOVFFPYJXHO-UHFFFAOYSA-N
XLogP2.89
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.71
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide with MolForge

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Related Compounds

N-(1-methylcyclopropyl)-2-[(1-methylpyrazolidin-4-yl)methyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole-5-sulfonamide
CID 140884854
ethyl 3-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 140884759
1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884723
3-methyl-1-[(2-methylcyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835914
3-methyl-N-(1-methylcyclopropyl)-1-[(2-methylcyclopropyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884785
1-[(2,4-dimethyl-1,3-thiazolidin-5-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazolidin-5-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835599
1-methyl-3-(2-methylcyclohexanecarbonyl)-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884810
1-[3-(dimethylamino)propyl]-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884786
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methylpyrazolidin-3-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140836045
1-[(2-fluorocyclohexyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
CID 140884860
1-[(2-bromo-1,3-thiazolidin-5-yl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835978
1,3-dimethyl-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
CID 140835990

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide?
The IUPAC name of 3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide (CID 156678488) is 3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide.
What is the SMILES notation for 3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide?
The canonical SMILES for 3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide is CC1NNC(N2C(=O)C(CC3CCCCC3)C3CCC(S(=O)(=O)NC4(C)CC4)CC32)S1.
What is the InChIKey of 3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide?
The InChIKey is WVTAOVFFPYJXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S2/c1-14-23-24-21(30-14)26-19-13-16(31(28,29)25-22(2)10-11-22)8-9-17(19)18(20(26)27)12-15-6-4-3-5-7-15/h14-19,21,23-25H,3-13H2,1-2H3.
What are the key properties of 3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide?
3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide has a molecular weight of 470.71 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-N-(1-methylcyclopropyl)-1-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-6-sulfonamide is sourced from PubChem (CID 156678488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).