N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide

C14H24N2O3S — CID 166305960

IUPACN-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide
SMILESCS(=O)(=NC(=O)C12CCC(CC1)N2)[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C14H24N2O3S/c1-20(19,12-4-2-3-11(17)9-12)16-13(18)14-7-5-10(15-14)6-8-14/h10-12,15,17H,2-9H2,1H3/t10?,11-,12+,14?,20?/m0/s1
InChIKeyKKXAJOVWIWCRFR-GVWNLYFFSA-N
MW300.42 g/mol
LogP1.20
Rot. Bonds2

About N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide

N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 166305960) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID166305960
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC NameN-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide
SMILESCS(=O)(=NC(=O)C12CCC(CC1)N2)[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C14H24N2O3S/c1-20(19,12-4-2-3-11(17)9-12)16-13(18)14-7-5-10(15-14)6-8-14/h10-12,15,17H,2-9H2,1H3/t10?,11-,12+,14?,20?/m0/s1
InChIKeyKKXAJOVWIWCRFR-GVWNLYFFSA-N
XLogP1.20
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

trans-(1S,3S)-3-methylsulfonylcyclohexan-1-ol
CID 96581730
trans-(1S,3S)-3-hydroxycyclohexane-1-sulfonic acid
CID 130964743
(1S,5R)-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173085289
1-(3,8-diazabicyclo[3.2.1]octan-1-yl)ethanone
CID 22906914
[(1S,3S)-3-hydroxycyclohexyl] methanesulfonate
CID 88644147
cis-(1R,3S)-cyclohexane-1,3-diol
CID 6432741
trans-(1R,3R)-cyclohexane-1,3-diol
CID 6950744
6-methylsulfonylazepan-4-ol
CID 170622342
methyl N-(3-hydroxycyclohexyl)carbamate
CID 103626697
cyclohexanol;methanesulfonic acid
CID 87594838
[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]carbamic acid
CID 137405553
3-(4-chlorophenyl)sulfonylcyclohexan-1-ol
CID 106584902

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide (CID 166305960) is N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide is CS(=O)(=NC(=O)C12CCC(CC1)N2)[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is KKXAJOVWIWCRFR-GVWNLYFFSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-20(19,12-4-2-3-11(17)9-12)16-13(18)14-7-5-10(15-14)6-8-14/h10-12,15,17H,2-9H2,1H3/t10?,11-,12+,14?,20?/m0/s1.
What are the key properties of N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide?
N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 300.42 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S)-3-hydroxycyclohexyl]-methyl-oxo-λ6-sulfanylidene]-7-azabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 166305960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).