methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate

C18H23N3O3S2 — CID 146152458

IUPACmethyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NCC(=O)Nc2nc(-c3cccs3)cs2)CCCCCC1
InChIInChI=1S/C18H23N3O3S2/c1-24-16(23)18(8-4-2-3-5-9-18)19-11-15(22)21-17-20-13(12-26-17)14-7-6-10-25-14/h6-7,10,12,19H,2-5,8-9,11H2,1H3,(H,20,21,22)
InChIKeyGHNUUNJCTOYWGX-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.67
Rot. Bonds6

About methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate

methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate (PubChem CID 146152458) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate
PubChem CID146152458
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Namemethyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NCC(=O)Nc2nc(-c3cccs3)cs2)CCCCCC1
InChIInChI=1S/C18H23N3O3S2/c1-24-16(23)18(8-4-2-3-5-9-18)19-11-15(22)21-17-20-13(12-26-17)14-7-6-10-25-14/h6-7,10,12,19H,2-5,8-9,11H2,1H3,(H,20,21,22)
InChIKeyGHNUUNJCTOYWGX-UHFFFAOYSA-N
XLogP3.67
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate 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

2-cyclopentyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 17404263
2-(2-methylphenoxy)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 7915788
2-(2-methyl-1,3-thiazol-4-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 29456306
2-(2-methoxy-4-methylphenoxy)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 29297483
4-amino-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pentanamide
CID 120558829
2,2,3,3-tetramethyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 23944638
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 2337188
3-methyl-N,N'-bis(4-thiophen-2-yl-1,3-thiazol-2-yl)hexanediamide
CID 112830370
3,3-diphenyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 4171293
2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 31765063
2-(2-fluorophenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 2080859
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 36668177

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate?
The IUPAC name of methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate (CID 146152458) is methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate is COC(=O)C1(NCC(=O)Nc2nc(-c3cccs3)cs2)CCCCCC1.
What is the InChIKey of methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate?
The InChIKey is GHNUUNJCTOYWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-24-16(23)18(8-4-2-3-5-9-18)19-11-15(22)21-17-20-13(12-26-17)14-7-6-10-25-14/h6-7,10,12,19H,2-5,8-9,11H2,1H3,(H,20,21,22).
What are the key properties of methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate?
methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 146152458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).