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

C12H15ClN2OS — CID 112575733

IUPAC(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1cccc(C(=O)N2CCCSCC2)c1Cl
InChIInChI=1S/C12H15ClN2OS/c13-11-9(3-1-4-10(11)14)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8,14H2
InChIKeyJTBICOYXBNMKKJ-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.50
Rot. Bonds1

About (3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone

(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 112575733) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is (3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID112575733
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1cccc(C(=O)N2CCCSCC2)c1Cl
InChIInChI=1S/C12H15ClN2OS/c13-11-9(3-1-4-10(11)14)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8,14H2
InChIKeyJTBICOYXBNMKKJ-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

(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 103995516
(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 63660206
(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone
CID 28786513
2-(1,4-thiazepane-4-carbonyl)benzoic acid
CID 61419510
(2-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 2804981
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160
4-(3-amino-2-chlorobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 115930358
(3-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 112576079
(2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 81420652
(3-amino-2-chlorophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 112576020
(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
CID 79722119
(3-amino-2-chlorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 115930537

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone (CID 112575733) is (3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone is Nc1cccc(C(=O)N2CCCSCC2)c1Cl.
What is the InChIKey of (3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is JTBICOYXBNMKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-11-9(3-1-4-10(11)14)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8,14H2.
What are the key properties of (3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
(3-amino-2-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 (3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 112575733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).