N-tert-butylsulfanylazepane-4-carboxamide

C11H22N2OS — CID 143994518

IUPACN-tert-butylsulfanylazepane-4-carboxamide
SMILESCC(C)(C)SNC(=O)C1CCCNCC1
InChIInChI=1S/C11H22N2OS/c1-11(2,3)15-13-10(14)9-5-4-7-12-8-6-9/h9,12H,4-8H2,1-3H3,(H,13,14)
InChIKeyBRMPEMXAEWOYOI-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.94
Rot. Bonds2

About N-tert-butylsulfanylazepane-4-carboxamide

N-tert-butylsulfanylazepane-4-carboxamide (PubChem CID 143994518) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is N-tert-butylsulfanylazepane-4-carboxamide.

Molecular Properties

Compound NameN-tert-butylsulfanylazepane-4-carboxamide
PubChem CID143994518
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC NameN-tert-butylsulfanylazepane-4-carboxamide
SMILESCC(C)(C)SNC(=O)C1CCCNCC1
InChIInChI=1S/C11H22N2OS/c1-11(2,3)15-13-10(14)9-5-4-7-12-8-6-9/h9,12H,4-8H2,1-3H3,(H,13,14)
InChIKeyBRMPEMXAEWOYOI-UHFFFAOYSA-N
XLogP1.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-azepane-4-carboxylate
CID 45090253
N-(2-methyl-1-piperidin-1-ylpropan-2-yl)azepane-4-carboxamide;dihydrochloride
CID 154911287
(4S)-azepane-4-carboxylic acid
CID 59261053
N-(azepan-4-yl)cyclohexanecarboxamide
CID 105059767
1-(azepan-4-yl)-2-methylsulfanylethanone
CID 115017399
ethane;(3R)-N-methylpiperidine-3-carboxamide
CID 145422305
N-tert-butylpiperidine-3-carboxamide;hydrochloride
CID 56832046
N-(1-hydroxy-2-methylpropan-2-yl)piperidine-4-carboxamide;hydrochloride
CID 44890741
1-(azepan-4-yl)-2-(diethylamino)ethanone
CID 115007037
(2R)-3,3-dimethyl-2-(piperidine-4-carbonylamino)butanoic acid
CID 103927215
ethane;piperidine-3-carbohydrazide
CID 143869941
4-tert-butyl-N-piperidin-3-ylcyclohexane-1-carboxamide
CID 62718225

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanylazepane-4-carboxamide?
The IUPAC name of N-tert-butylsulfanylazepane-4-carboxamide (CID 143994518) is N-tert-butylsulfanylazepane-4-carboxamide.
What is the SMILES notation for N-tert-butylsulfanylazepane-4-carboxamide?
The canonical SMILES for N-tert-butylsulfanylazepane-4-carboxamide is CC(C)(C)SNC(=O)C1CCCNCC1.
What is the InChIKey of N-tert-butylsulfanylazepane-4-carboxamide?
The InChIKey is BRMPEMXAEWOYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-11(2,3)15-13-10(14)9-5-4-7-12-8-6-9/h9,12H,4-8H2,1-3H3,(H,13,14).
What are the key properties of N-tert-butylsulfanylazepane-4-carboxamide?
N-tert-butylsulfanylazepane-4-carboxamide has a molecular weight of 230.38 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanylazepane-4-carboxamide is sourced from PubChem (CID 143994518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).