[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride

C17H24ClN3O2S — CID 45265675

IUPAC[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C17H23N3O2S.ClH/c21-15(16-18-7-9-23-16)14-6-3-8-20(14)17(22)13-10-11-4-1-2-5-12(11)19-13;/h7,9,11-14,19H,1-6,8,10H2;1H/t11-,12-,13-,14-;/m0./s1
InChIKeyKNRIOFZGYGQJJI-ZMNOQRQPSA-N
MW369.92 g/mol
LogP2.66
Rot. Bonds3

About [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride

[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride (PubChem CID 45265675) has the molecular formula C17H24ClN3O2S and a molecular weight of 369.92 g/mol. Its IUPAC name is [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride
PubChem CID45265675
Molecular FormulaC17H24ClN3O2S
Molecular Weight369.92 g/mol
Exact Mass369.13
IUPAC Name[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C17H23N3O2S.ClH/c21-15(16-18-7-9-23-16)14-6-3-8-20(14)17(22)13-10-11-4-1-2-5-12(11)19-13;/h7,9,11-14,19H,1-6,8,10H2;1H/t11-,12-,13-,14-;/m0./s1
InChIKeyKNRIOFZGYGQJJI-ZMNOQRQPSA-N
XLogP2.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 10245529
[(S)-1-((2S,3aS,7aS)-Octahydro-indole-2-carbonyl)-pyrrolidin-2-yl]-thiazol-2-yl-methanone; hydrochloride
CID 10336929
(6S,8aS)-2-(3-cyclohexylpropanoyl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338606
(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)azetidin-1-yl]ethanone
CID 44453458
(S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-yl)-1-((R)-2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
CID 10863550
2-Amino-N-{[5-amino-1-(thiazole-2-carbonyl)-pentylcarbamoyl]-methyl}-3-cyclohexyl-N-cyclopropyl-propionamide
CID 10917579
(2-{2-[5-Amino-1-(thiazole-2-carbonyl)-pentylcarbamoyl]-pyrrolidin-1-yl}-1-cyclohexylmethyl-2-oxo-ethylamino)-acetic acid
CID 10929422
1-(3-Cyclohexyl-2-ethanesulfonylamino-propionyl)-pyrrolidine-2-carboxylic acid [5-amino-1-(thiazole-2-carbonyl)-pentyl]-amide
CID 11146092
(2R)-2-amino-2-cyclohexyl-1-[(2R)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 70685028
(2R)-2-amino-2-cyclohexyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 70687196
(2R)-2-amino-2-cyclohexyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)azetidin-1-yl]ethanone
CID 70687201
(2R)-2-amino-2-cyclohexyl-1-[(2R)-2-(1,3-thiazole-2-carbonyl)azetidin-1-yl]ethanone
CID 70697566

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride?
The IUPAC name of [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride (CID 45265675) is [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride?
The canonical SMILES for [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride is Cl.O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride?
The InChIKey is KNRIOFZGYGQJJI-ZMNOQRQPSA-N. The full InChI is InChI=1S/C17H23N3O2S.ClH/c21-15(16-18-7-9-23-16)14-6-3-8-20(14)17(22)13-10-11-4-1-2-5-12(11)19-13;/h7,9,11-14,19H,1-6,8,10H2;1H/t11-,12-,13-,14-;/m0./s1.
What are the key properties of [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride?
[(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride has a molecular weight of 369.92 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]-(1,3-thiazol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 45265675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).