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

C13H18N2O2S — CID 81420652

IUPAC(2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
SMILESCOc1cccc(N)c1C(=O)N1CCCSCC1
InChIInChI=1S/C13H18N2O2S/c1-17-11-5-2-4-10(14)12(11)13(16)15-6-3-8-18-9-7-15/h2,4-5H,3,6-9,14H2,1H3
InChIKeyCDLWCSQVCRBRIB-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.86
Rot. Bonds2

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

(2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 81420652) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID81420652
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
SMILESCOc1cccc(N)c1C(=O)N1CCCSCC1
InChIInChI=1S/C13H18N2O2S/c1-17-11-5-2-4-10(14)12(11)13(16)15-6-3-8-18-9-7-15/h2,4-5H,3,6-9,14H2,1H3
InChIKeyCDLWCSQVCRBRIB-UHFFFAOYSA-N
XLogP1.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.86
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-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 81420725
(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 63660206
(2-amino-6-methoxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81420206
(5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 61418709
(2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 81395584
(2-amino-6-methoxyphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 81394866
(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 112575733
(2-amino-6-methoxyphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210563
2-[1-(2-amino-6-methoxybenzoyl)piperidin-4-yl]acetamide
CID 81394842
1-(2-amino-6-methoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 103194108
4-(2-amino-6-methoxybenzoyl)piperazin-2-one
CID 81410266
(2-amino-6-methoxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 81420432

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone (CID 81420652) is (2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone is COc1cccc(N)c1C(=O)N1CCCSCC1.
What is the InChIKey of (2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is CDLWCSQVCRBRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-11-5-2-4-10(14)12(11)13(16)15-6-3-8-18-9-7-15/h2,4-5H,3,6-9,14H2,1H3.
What are the key properties of (2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
(2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 266.37 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 81420652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).