(1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C25H21N3O5S2 — CID 170963453

IUPAC(1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(NCC(=O)N1[C@H]2C[C@@]2(Cc2nccs2)C[C@H]1C(=O)O)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C25H21N3O5S2/c29-22(28-15(24(31)32)10-25(11-20(25)28)12-21-26-7-8-34-21)13-27-23(30)14-5-6-19-17(9-14)33-16-3-1-2-4-18(16)35-19/h1-9,15,20H,10-13H2,(H,27,30)(H,31,32)/t15-,20-,25+/m0/s1
InChIKeyXMIDJVDXTMBVJZ-PCKXHRCSSA-N
MW507.59 g/mol
LogP3.82
Rot. Bonds6

About (1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 170963453) has the molecular formula C25H21N3O5S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is (1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID170963453
Molecular FormulaC25H21N3O5S2
Molecular Weight507.59 g/mol
Exact Mass507.09
IUPAC Name(1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(NCC(=O)N1[C@H]2C[C@@]2(Cc2nccs2)C[C@H]1C(=O)O)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C25H21N3O5S2/c29-22(28-15(24(31)32)10-25(11-20(25)28)12-21-26-7-8-34-21)13-27-23(30)14-5-6-19-17(9-14)33-16-3-1-2-4-18(16)35-19/h1-9,15,20H,10-13H2,(H,27,30)(H,31,32)/t15-,20-,25+/m0/s1
InChIKeyXMIDJVDXTMBVJZ-PCKXHRCSSA-N
XLogP3.82
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-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)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 170962719
(2S,3R)-3-hydroxy-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 170962946
(3S,5R)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-(pyrrolo[1,2-a]pyrazin-7-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170962772
(8S)-N-[(1-methylpyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963322
(1S,3S,5S)-5-methyl-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-N-[(1R)-1-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 174197447
N-[(4-methylthiophen-2-yl)methyl]-1-[2-(phenoxathiine-3-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 169198018
N-cyclopropylphenoxathiine-3-carboxamide
CID 10684392
(8S)-N-(furo[3,2-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963258
(8S)-N-([1,3]oxazolo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170962498
N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174197045
(8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174196996
(8S)-N-[(7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963143

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 170963453) is (1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(NCC(=O)N1[C@H]2C[C@@]2(Cc2nccs2)C[C@H]1C(=O)O)c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of (1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is XMIDJVDXTMBVJZ-PCKXHRCSSA-N. The full InChI is InChI=1S/C25H21N3O5S2/c29-22(28-15(24(31)32)10-25(11-20(25)28)12-21-26-7-8-34-21)13-27-23(30)14-5-6-19-17(9-14)33-16-3-1-2-4-18(16)35-19/h1-9,15,20H,10-13H2,(H,27,30)(H,31,32)/t15-,20-,25+/m0/s1.
What are the key properties of (1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 507.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[2-(phenoxathiine-3-carbonylamino)acetyl]-5-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 170963453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).