(2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone

C14H20N2O2S — CID 81420725

IUPAC(2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone
SMILESCCOc1cccc(N)c1C(=O)N1CCCSCC1
InChIInChI=1S/C14H20N2O2S/c1-2-18-12-6-3-5-11(15)13(12)14(17)16-7-4-9-19-10-8-16/h3,5-6H,2,4,7-10,15H2,1H3
InChIKeyVIUQTEUXSKUKGB-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.25
Rot. Bonds3

About (2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone

(2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 81420725) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID81420725
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone
SMILESCCOc1cccc(N)c1C(=O)N1CCCSCC1
InChIInChI=1S/C14H20N2O2S/c1-2-18-12-6-3-5-11(15)13(12)14(17)16-7-4-9-19-10-8-16/h3,5-6H,2,4,7-10,15H2,1H3
InChIKeyVIUQTEUXSKUKGB-UHFFFAOYSA-N
XLogP2.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 81420652
1-[4-(2-amino-6-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 81395178
(2-amino-6-ethoxyphenyl)-(1,4-oxazepan-4-yl)methanone
CID 81420115
(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 63660206
1-(2-amino-6-ethoxybenzoyl)piperidine-4-carboxamide
CID 81393685
4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888141
(2-amino-6-ethoxyphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 81395801
(2-amino-6-ethoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102954877
(2-amino-6-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 81396467
(2-amino-6-ethoxyphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 81420836
(2-amino-6-ethoxyphenyl)-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
CID 81394683
(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 112575733

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone (CID 81420725) is (2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone is CCOc1cccc(N)c1C(=O)N1CCCSCC1.
What is the InChIKey of (2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is VIUQTEUXSKUKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-18-12-6-3-5-11(15)13(12)14(17)16-7-4-9-19-10-8-16/h3,5-6H,2,4,7-10,15H2,1H3.
What are the key properties of (2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
(2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 280.39 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 81420725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).