1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one

C21H24ClN5O2S — CID 170350473

IUPAC1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(C(=O)N1C[C@H](O)C[C@H]1c1nc2cc(Cl)ccc2s1)n1cc(C2CC2)nn1
InChIInChI=1S/C21H24ClN5O2S/c1-11(2)19(27-10-16(24-25-27)12-3-4-12)21(29)26-9-14(28)8-17(26)20-23-15-7-13(22)5-6-18(15)30-20/h5-7,10-12,14,17,19,28H,3-4,8-9H2,1-2H3/t14-,17+,19?/m1/s1
InChIKeyPYXCQZKCDBYJCB-DMRSJCKZSA-N
MW445.98 g/mol
LogP3.95
Rot. Bonds5

About 1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one

1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one (PubChem CID 170350473) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one
PubChem CID170350473
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(C(=O)N1C[C@H](O)C[C@H]1c1nc2cc(Cl)ccc2s1)n1cc(C2CC2)nn1
InChIInChI=1S/C21H24ClN5O2S/c1-11(2)19(27-10-16(24-25-27)12-3-4-12)21(29)26-9-14(28)8-17(26)20-23-15-7-13(22)5-6-18(15)30-20/h5-7,10-12,14,17,19,28H,3-4,8-9H2,1-2H3/t14-,17+,19?/m1/s1
InChIKeyPYXCQZKCDBYJCB-DMRSJCKZSA-N
XLogP3.95
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[1-[2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazole-4-carboxylate
CID 170350225
1-[(2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(4-thiophen-2-yltriazol-1-yl)butan-1-one
CID 170350552
tert-butyl (2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964099
1-[2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 163302859
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
3-(5-chloro-1,3-benzothiazol-2-yl)cyclopentan-1-amine
CID 66030593
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 46564193
(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one
CID 170191394
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964109
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(3R,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 175466016
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 175466578
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(2-oxo-1H-pyridin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 175466133

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one (CID 170350473) is 1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one is CC(C)C(C(=O)N1C[C@H](O)C[C@H]1c1nc2cc(Cl)ccc2s1)n1cc(C2CC2)nn1.
What is the InChIKey of 1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one?
The InChIKey is PYXCQZKCDBYJCB-DMRSJCKZSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-11(2)19(27-10-16(24-25-27)12-3-4-12)21(29)26-9-14(28)8-17(26)20-23-15-7-13(22)5-6-18(15)30-20/h5-7,10-12,14,17,19,28H,3-4,8-9H2,1-2H3/t14-,17+,19?/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one?
1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one has a molecular weight of 445.98 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 170350473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).