methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate

C17H24N2O3S — CID 90568047

IUPACmethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCSCC2CN(C)C)cc1
InChIInChI=1S/C17H24N2O3S/c1-18(2)11-15-12-23-10-4-9-19(15)16(20)13-5-7-14(8-6-13)17(21)22-3/h5-8,15H,4,9-12H2,1-3H3
InChIKeyKNAFKALEPQPQEC-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.98
Rot. Bonds4

About methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate

methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate (PubChem CID 90568047) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
PubChem CID90568047
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Namemethyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCSCC2CN(C)C)cc1
InChIInChI=1S/C17H24N2O3S/c1-18(2)11-15-12-23-10-4-9-19(15)16(20)13-5-7-14(8-6-13)17(21)22-3/h5-8,15H,4,9-12H2,1-3H3
InChIKeyKNAFKALEPQPQEC-UHFFFAOYSA-N
XLogP1.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266
(4-tert-butylphenyl)-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 71801706
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
CID 90568108
1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97041049
(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97105221
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90568151
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 90568014
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90568025
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
3-[(dimethylamino)methyl]-N-(2-phenylethyl)-1,4-thiazepane-4-carboxamide
CID 90568255

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate?
The IUPAC name of methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate (CID 90568047) is methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate?
The canonical SMILES for methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCCSCC2CN(C)C)cc1.
What is the InChIKey of methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate?
The InChIKey is KNAFKALEPQPQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-18(2)11-15-12-23-10-4-9-19(15)16(20)13-5-7-14(8-6-13)17(21)22-3/h5-8,15H,4,9-12H2,1-3H3.
What are the key properties of methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate?
methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate has a molecular weight of 336.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate is sourced from PubChem (CID 90568047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).