(1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H19N3O3S — CID 124864860

IUPAC(1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)c1nc(CNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cs1
InChIInChI=1S/C15H19N3O3S/c1-18(2)15-17-10(7-22-15)6-16-13(19)11-8-3-4-9(5-8)12(11)14(20)21/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,16,19)(H,20,21)/t8-,9-,11-,12+/m0/s1
InChIKeyGDYXBLXPBPTGFQ-FSZOTQKASA-N
MW321.40 g/mol
LogP1.35
Rot. Bonds5

About (1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124864860) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124864860
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(C)c1nc(CNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cs1
InChIInChI=1S/C15H19N3O3S/c1-18(2)15-17-10(7-22-15)6-16-13(19)11-8-3-4-9(5-8)12(11)14(20)21/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,16,19)(H,20,21)/t8-,9-,11-,12+/m0/s1
InChIKeyGDYXBLXPBPTGFQ-FSZOTQKASA-N
XLogP1.35
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106032460
[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamic acid
CID 139374899
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106003717
3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 110483986
(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51017090
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1235930
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
(1S,2R,3S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6945334
(1S,2S,3S,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389245
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23733422
(1S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90472088
3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61281202

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124864860) is (1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(C)c1nc(CNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cs1.
What is the InChIKey of (1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GDYXBLXPBPTGFQ-FSZOTQKASA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-18(2)15-17-10(7-22-15)6-16-13(19)11-8-3-4-9(5-8)12(11)14(20)21/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,16,19)(H,20,21)/t8-,9-,11-,12+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124864860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).