N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide

C21H27N3O2S — CID 71900893

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide
SMILESCC1CCC(c2cccn2C)N(C(=S)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H27N3O2S/c1-15-5-7-18(17-4-3-10-23(17)2)24(11-9-15)21(27)22-16-6-8-19-20(14-16)26-13-12-25-19/h3-4,6,8,10,14-15,18H,5,7,9,11-13H2,1-2H3,(H,22,27)
InChIKeyMCJBFEUPYVYIJV-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.36
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide (PubChem CID 71900893) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide
PubChem CID71900893
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide
SMILESCC1CCC(c2cccn2C)N(C(=S)Nc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H27N3O2S/c1-15-5-7-18(17-4-3-10-23(17)2)24(11-9-15)21(27)22-16-6-8-19-20(14-16)26-13-12-25-19/h3-4,6,8,10,14-15,18H,5,7,9,11-13H2,1-2H3,(H,22,27)
InChIKeyMCJBFEUPYVYIJV-UHFFFAOYSA-N
XLogP4.36
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
CID 97010091
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 94497077
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 94811192
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942842
(2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 8726871
(2R)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 92511964
N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 71903132
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 31320485
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
CID 3695781
1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
CID 3785277
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbothioamide
CID 23967245

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide (CID 71900893) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide is CC1CCC(c2cccn2C)N(C(=S)Nc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide?
The InChIKey is MCJBFEUPYVYIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15-5-7-18(17-4-3-10-23(17)2)24(11-9-15)21(27)22-16-6-8-19-20(14-16)26-13-12-25-19/h3-4,6,8,10,14-15,18H,5,7,9,11-13H2,1-2H3,(H,22,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide has a molecular weight of 385.53 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide is sourced from PubChem (CID 71900893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).