N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide

C24H39N3O3S2 — CID 140731596

IUPACN-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide
SMILESCC1C(C2CCCCC2)SC(NC(=O)C2NC3CCCCC3S2)C1C(=O)N1CCOCC1
InChIInChI=1S/C24H39N3O3S2/c1-15-19(24(29)27-11-13-30-14-12-27)22(32-20(15)16-7-3-2-4-8-16)26-21(28)23-25-17-9-5-6-10-18(17)31-23/h15-20,22-23,25H,2-14H2,1H3,(H,26,28)
InChIKeyBCGAYLMTAXNQPI-UHFFFAOYSA-N
MW481.73 g/mol
LogP3.21
Rot. Bonds4

About N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide

N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide (PubChem CID 140731596) has the molecular formula C24H39N3O3S2 and a molecular weight of 481.73 g/mol. Its IUPAC name is N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide
PubChem CID140731596
Molecular FormulaC24H39N3O3S2
Molecular Weight481.73 g/mol
Exact Mass481.24
IUPAC NameN-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide
SMILESCC1C(C2CCCCC2)SC(NC(=O)C2NC3CCCCC3S2)C1C(=O)N1CCOCC1
InChIInChI=1S/C24H39N3O3S2/c1-15-19(24(29)27-11-13-30-14-12-27)22(32-20(15)16-7-3-2-4-8-16)26-21(28)23-25-17-9-5-6-10-18(17)31-23/h15-20,22-23,25H,2-14H2,1H3,(H,26,28)
InChIKeyBCGAYLMTAXNQPI-UHFFFAOYSA-N
XLogP3.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.73
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide with MolForge

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Related Compounds

N-[2-(thiomorpholine-4-carbonyl)cyclopentyl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide
CID 140731671
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119295492
2-methylpropyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 140731594
[(1R,2S,3R)-2-(hydroxymethyl)-3-methylcyclopropyl]-morpholin-4-ylmethanone
CID 101259719
N-cyclopentyl-2-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 109131991
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
1-[4-[4-(morpholine-4-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 109146746
[(4R,5R)-2,2-dimethyl-5-(morpholine-4-carbonyl)-1,3-dioxolan-4-yl]-morpholin-4-ylmethanone
CID 24881834
cyclohexyl(1,3-oxazolidin-3-yl)methanone
CID 110739939
N'-[(1S,2S)-2-cyclohexylcyclopropanecarbonyl]morpholine-4-carbohydrazide
CID 99811031

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide (CID 140731596) is N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide is CC1C(C2CCCCC2)SC(NC(=O)C2NC3CCCCC3S2)C1C(=O)N1CCOCC1.
What is the InChIKey of N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide?
The InChIKey is BCGAYLMTAXNQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3S2/c1-15-19(24(29)27-11-13-30-14-12-27)22(32-20(15)16-7-3-2-4-8-16)26-21(28)23-25-17-9-5-6-10-18(17)31-23/h15-20,22-23,25H,2-14H2,1H3,(H,26,28).
What are the key properties of N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide?
N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide has a molecular weight of 481.73 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclohexyl-4-methyl-3-(morpholine-4-carbonyl)thiolan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 140731596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).