N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide

C13H22N2OS — CID 128950604

IUPACN-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCC1CC=CCC1)N1CCCSCC1
InChIInChI=1S/C13H22N2OS/c16-13(15-7-4-9-17-10-8-15)14-11-12-5-2-1-3-6-12/h1-2,12H,3-11H2,(H,14,16)
InChIKeyBTRABRJLUZLTPH-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.49
Rot. Bonds2

About N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide

N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide (PubChem CID 128950604) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide
PubChem CID128950604
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide
SMILESO=C(NCC1CC=CCC1)N1CCCSCC1
InChIInChI=1S/C13H22N2OS/c16-13(15-7-4-9-17-10-8-15)14-11-12-5-2-1-3-6-12/h1-2,12H,3-11H2,(H,14,16)
InChIKeyBTRABRJLUZLTPH-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohex-3-en-1-ylmethyl)-3,5-dimethylpiperidine-1-carboxamide
CID 60593450
methyl (3R)-1-[[(1R)-cyclohex-3-en-1-yl]methylcarbamoyl]piperidine-3-carboxylate
CID 124593338
N-(cyclohex-3-en-1-ylmethyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
CID 146149857
N-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[[(2R)-oxan-2-yl]methoxy]piperidine-1-carboxamide
CID 96515474
N-(cyclohex-3-en-1-ylmethyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 49128178
methyl 1-(cyclohex-3-en-1-ylmethylcarbamoyl)-3-fluoropyrrolidine-3-carboxylate
CID 71866434
N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboxamide
CID 126823311
N-(cyclohex-3-en-1-ylmethyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 60593302
1-(cyclohex-3-en-1-ylmethyl)-3-propylurea
CID 89090826
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
CID 95267068
1-(cyclohex-3-en-1-ylmethylcarbamoyl)-4-methylpiperidine-2-carboxylic acid
CID 114425494
N-[[(2S,3S)-2-propan-2-yloxan-3-yl]methyl]-1,4-thiazepane-4-carboxamide
CID 124890213

Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide (CID 128950604) is N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide is O=C(NCC1CC=CCC1)N1CCCSCC1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is BTRABRJLUZLTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c16-13(15-7-4-9-17-10-8-15)14-11-12-5-2-1-3-6-12/h1-2,12H,3-11H2,(H,14,16).
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide?
N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 254.40 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 128950604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).