(1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

C18H18N2O4S — CID 166254770

IUPAC(1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CCN(C(=O)c3ccccc3OCc3cscn3)C[C@@H]21
InChIInChI=1S/C18H18N2O4S/c21-17(20-6-5-12-14(7-20)16(12)18(22)23)13-3-1-2-4-15(13)24-8-11-9-25-10-19-11/h1-4,9-10,12,14,16H,5-8H2,(H,22,23)/t12-,14+,16-/m1/s1
InChIKeyMJFIFMIOWHCNSH-IVMMDQJWSA-N
MW358.42 g/mol
LogP2.51
Rot. Bonds5

About (1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 166254770) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID166254770
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CCN(C(=O)c3ccccc3OCc3cscn3)C[C@@H]21
InChIInChI=1S/C18H18N2O4S/c21-17(20-6-5-12-14(7-20)16(12)18(22)23)13-3-1-2-4-15(13)24-8-11-9-25-10-19-11/h1-4,9-10,12,14,16H,5-8H2,(H,22,23)/t12-,14+,16-/m1/s1
InChIKeyMJFIFMIOWHCNSH-IVMMDQJWSA-N
XLogP2.51
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid 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

(3S)-1-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 99638936
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 125146059
1-(2-methylpiperidin-1-yl)-2-[4-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78848467
(3S)-1-[2-[(4-fluorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124703449
1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119354805
1-(2-methoxybenzoyl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide
CID 46390077
1-[2-[(4-chlorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119354683
N-[(4-benzylmorpholin-2-yl)methyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide
CID 78837143
(3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid
CID 165423477
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 87031001
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 119355381
(3R)-1-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125135028

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 166254770) is (1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is O=C(O)[C@@H]1[C@@H]2CCN(C(=O)c3ccccc3OCc3cscn3)C[C@@H]21.
What is the InChIKey of (1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is MJFIFMIOWHCNSH-IVMMDQJWSA-N. The full InChI is InChI=1S/C18H18N2O4S/c21-17(20-6-5-12-14(7-20)16(12)18(22)23)13-3-1-2-4-15(13)24-8-11-9-25-10-19-11/h1-4,9-10,12,14,16H,5-8H2,(H,22,23)/t12-,14+,16-/m1/s1.
What are the key properties of (1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-3-[2-(1,3-thiazol-4-ylmethoxy)benzoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 166254770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).