(3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide

C14H26N2O3S — CID 94441040

IUPAC(3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESCN(C)C1(CNC(=O)[C@@H]2CCS(=O)(=O)C2)CCCCC1
InChIInChI=1S/C14H26N2O3S/c1-16(2)14(7-4-3-5-8-14)11-15-13(17)12-6-9-20(18,19)10-12/h12H,3-11H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeyXVPWWOIGAVJEEB-GFCCVEGCSA-N
MW302.44 g/mol
LogP0.80
Rot. Bonds4

About (3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 94441040) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is (3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID94441040
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name(3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESCN(C)C1(CNC(=O)[C@@H]2CCS(=O)(=O)C2)CCCCC1
InChIInChI=1S/C14H26N2O3S/c1-16(2)14(7-4-3-5-8-14)11-15-13(17)12-6-9-20(18,19)10-12/h12H,3-11H2,1-2H3,(H,15,17)/t12-/m1/s1
InChIKeyXVPWWOIGAVJEEB-GFCCVEGCSA-N
XLogP0.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-cyclohexylacetamide
CID 3242717
2-cyclohexyl-N-(1,1-dioxo-1lambda6-thiolan-3-yl)acetamide
CID 3899063
2-cyclohexyl-N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)acetamide
CID 49724754
3-cyclohexyl-N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)propanamide
CID 49724756
2-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-methylcyclohexyl)acetamide
CID 3841524
(3R)-N-(4-methylcyclohexyl)-1,1-dioxothiolane-3-carboxamide
CID 25676322
1-[2-(Aminomethyl)-3-methylpiperidin-1-yl]-2-propylsulfonylethanone
CID 119597008
N-(1,1-dioxothiolan-3-yl)cyclohexylcarboxamide
CID 2835686
N-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]acetamide
CID 47251028
4-(Cyclohexylmethyl)-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
CID 22985030
(S)-3-amino-1-((1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-(isopropyl(methyl)amino)cyclohexyl)pyrrolidin-2-one
CID 68765539
(S)-3-amino-1-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-(ethylsulfonylmethyl)cyclohexyl)pyrrolidin-2-one
CID 68767729

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide (CID 94441040) is (3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide is CN(C)C1(CNC(=O)[C@@H]2CCS(=O)(=O)C2)CCCCC1.
What is the InChIKey of (3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is XVPWWOIGAVJEEB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-16(2)14(7-4-3-5-8-14)11-15-13(17)12-6-9-20(18,19)10-12/h12H,3-11H2,1-2H3,(H,15,17)/t12-/m1/s1.
What are the key properties of (3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 94441040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).