2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C14H19N3O3S — CID 115560786

IUPAC2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCNC(=O)N2CC3CCCC3C2)n1
InChIInChI=1S/C14H19N3O3S/c18-13(19)11-8-21-12(16-11)4-5-15-14(20)17-6-9-2-1-3-10(9)7-17/h8-10H,1-7H2,(H,15,20)(H,18,19)
InChIKeyDZPPTASUDIRBQV-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.83
Rot. Bonds4

About 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 115560786) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID115560786
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCNC(=O)N2CC3CCCC3C2)n1
InChIInChI=1S/C14H19N3O3S/c18-13(19)11-8-21-12(16-11)4-5-15-14(20)17-6-9-2-1-3-10(9)7-17/h8-10H,1-7H2,(H,15,20)(H,18,19)
InChIKeyDZPPTASUDIRBQV-UHFFFAOYSA-N
XLogP1.83
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114411579
2-[2-(morpholine-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373497
2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374918
2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374104
2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106315688
2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375124
2-[2-[[(2R)-2-(dimethylcarbamoyl)morpholine-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 126433926
1-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122011316
(3aR,6aR)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 124568089
2-[[(3-hydroxypyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379596
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120633481
(3S)-1-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81125511

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 115560786) is 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CCNC(=O)N2CC3CCCC3C2)n1.
What is the InChIKey of 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DZPPTASUDIRBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-13(19)11-8-21-12(16-11)4-5-15-14(20)17-6-9-2-1-3-10(9)7-17/h8-10H,1-7H2,(H,15,20)(H,18,19).
What are the key properties of 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115560786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).