2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C15H23N3O2S — CID 79396833

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(N2CCCN3CCCC3C2)sc1C(=O)O
InChIInChI=1S/C15H23N3O2S/c1-10(2)12-13(14(19)20)21-15(16-12)18-8-4-7-17-6-3-5-11(17)9-18/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyIDPYFDXIIGNOAT-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.64
Rot. Bonds3

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 79396833) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID79396833
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(N2CCCN3CCCC3C2)sc1C(=O)O
InChIInChI=1S/C15H23N3O2S/c1-10(2)12-13(14(19)20)21-15(16-12)18-8-4-7-17-6-3-5-11(17)9-18/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyIDPYFDXIIGNOAT-UHFFFAOYSA-N
XLogP2.64
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-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

2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393406
2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393192
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 79937420
2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392565
4-propan-2-yl-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 79393186
2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 79396667
4-amino-2-[(3R)-3-aminopiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 95732618
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 63155145
methyl 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-4-yl]acetate
CID 80576981
methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate
CID 80571298
4-propan-2-yl-2-(2,3,5-trimethylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 114597307
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole
CID 64623500

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 79396833) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(N2CCCN3CCCC3C2)sc1C(=O)O.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IDPYFDXIIGNOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10(2)12-13(14(19)20)21-15(16-12)18-8-4-7-17-6-3-5-11(17)9-18/h10-11H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 309.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79396833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).