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

C12H15ClN2OS — CID 63660206

IUPAC(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1cccc(Cl)c1C(=O)N1CCCSCC1
InChIInChI=1S/C12H15ClN2OS/c13-9-3-1-4-10(14)11(9)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8,14H2
InChIKeyYWSWPKQMLJYLFZ-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.50
Rot. Bonds1

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

(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 63660206) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is (2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID63660206
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1cccc(Cl)c1C(=O)N1CCCSCC1
InChIInChI=1S/C12H15ClN2OS/c13-9-3-1-4-10(14)11(9)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8,14H2
InChIKeyYWSWPKQMLJYLFZ-UHFFFAOYSA-N
XLogP2.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 112575733
(2-amino-6-ethoxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 81420725
azepan-1-yl-(2,6-dichlorophenyl)methanone
CID 644555
(2-amino-6-chlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 63658810
1-(2-amino-6-chlorobenzoyl)piperidine-4-carboxamide
CID 63660702
(2-amino-6-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63658830
(2-amino-6-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504969
(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 103995516
(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63658829
(2-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 2804981
4-(2-amino-6-chlorobenzoyl)piperazine-2,6-dione
CID 66083078

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone (CID 63660206) is (2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone is Nc1cccc(Cl)c1C(=O)N1CCCSCC1.
What is the InChIKey of (2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is YWSWPKQMLJYLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-9-3-1-4-10(14)11(9)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8,14H2.
What are the key properties of (2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 270.78 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 63660206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).