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

C13H18N2O2S — CID 61418709

IUPAC(5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
SMILESCOc1ccc(N)cc1C(=O)N1CCCSCC1
InChIInChI=1S/C13H18N2O2S/c1-17-12-4-3-10(14)9-11(12)13(16)15-5-2-7-18-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyCSLDGQRPCMWROZ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.86
Rot. Bonds2

About (5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone

(5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 61418709) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID61418709
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
SMILESCOc1ccc(N)cc1C(=O)N1CCCSCC1
InChIInChI=1S/C13H18N2O2S/c1-17-12-4-3-10(14)9-11(12)13(16)15-5-2-7-18-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyCSLDGQRPCMWROZ-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

(5-amino-2-methoxyphenyl)-(8-azaspiro[4.5]decan-8-yl)methanone
CID 63156948
4-(5-amino-2-methoxybenzoyl)piperazine-1-sulfonamide
CID 61140082
[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 164894079
(2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 81420652
(5-amino-2-methoxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987911
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 50882718
(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
CID 79722119
(5-amino-2,3-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 82183619
(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
CID 82183793
5-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 120620884
(5-amino-2-methoxyphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796669
[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100637847

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone (CID 61418709) is (5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone is COc1ccc(N)cc1C(=O)N1CCCSCC1.
What is the InChIKey of (5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is CSLDGQRPCMWROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-12-4-3-10(14)9-11(12)13(16)15-5-2-7-18-8-6-15/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of (5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone?
(5-amino-2-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 (5-amino-2-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 61418709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).