N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide

C15H28N2O2S — CID 96555189

IUPACN-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CCCC[C@H]1OCCNC(=O)N1CCCSCC1
InChIInChI=1S/C15H28N2O2S/c1-13-5-2-3-6-14(13)19-10-7-16-15(18)17-8-4-11-20-12-9-17/h13-14H,2-12H2,1H3,(H,16,18)/t13-,14-/m1/s1
InChIKeyRVKFVVIYQCHSJV-ZIAGYGMSSA-N
MW300.47 g/mol
LogP2.73
Rot. Bonds4

About N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide

N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide (PubChem CID 96555189) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide
PubChem CID96555189
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC NameN-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@@H]1CCCC[C@H]1OCCNC(=O)N1CCCSCC1
InChIInChI=1S/C15H28N2O2S/c1-13-5-2-3-6-14(13)19-10-7-16-15(18)17-8-4-11-20-12-9-17/h13-14H,2-12H2,1H3,(H,16,18)/t13-,14-/m1/s1
InChIKeyRVKFVVIYQCHSJV-ZIAGYGMSSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657660
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]pyrrolidine-1-carboxamide
CID 52657662
N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 95573046
N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 94031283
N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide
CID 86999010
4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(2-methylcyclohexyl)oxyethyl]piperazine-1-carboxamide
CID 55809091
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(5-methylhexan-2-yl)urea
CID 112828680
N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1-sulfamoylpiperidine-4-carboxamide
CID 94824406
1-methyl-3-[2-(2-methylcyclohexyl)oxyethyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 56825722
1-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]urea
CID 52522274
4-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672702
N'-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131756

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide (CID 96555189) is N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide is C[C@@H]1CCCC[C@H]1OCCNC(=O)N1CCCSCC1.
What is the InChIKey of N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is RVKFVVIYQCHSJV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-13-5-2-3-6-14(13)19-10-7-16-15(18)17-8-4-11-20-12-9-17/h13-14H,2-12H2,1H3,(H,16,18)/t13-,14-/m1/s1.
What are the key properties of N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide?
N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 300.47 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 96555189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).