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

C22H23N5O2S2 — CID 170350552

IUPAC1-[(2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(4-thiophen-2-yltriazol-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1C[C@H](O)C[C@H]1c1nc2ccccc2s1)n1cc(-c2cccs2)nn1
InChIInChI=1S/C22H23N5O2S2/c1-13(2)20(27-12-16(24-25-27)18-8-5-9-30-18)22(29)26-11-14(28)10-17(26)21-23-15-6-3-4-7-19(15)31-21/h3-9,12-14,17,20,28H,10-11H2,1-2H3/t14-,17+,20?/m1/s1
InChIKeyNBWNCRQYQOLCOJ-NJKBTARHSA-N
MW453.59 g/mol
LogP4.15
Rot. Bonds5

About 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

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 (PubChem CID 170350552) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(4-thiophen-2-yltriazol-1-yl)butan-1-one
PubChem CID170350552
Molecular FormulaC22H23N5O2S2
Molecular Weight453.59 g/mol
Exact Mass453.13
IUPAC Name1-[(2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(4-thiophen-2-yltriazol-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1C[C@H](O)C[C@H]1c1nc2ccccc2s1)n1cc(-c2cccs2)nn1
InChIInChI=1S/C22H23N5O2S2/c1-13(2)20(27-12-16(24-25-27)18-8-5-9-30-18)22(29)26-11-14(28)10-17(26)21-23-15-6-3-4-7-19(15)31-21/h3-9,12-14,17,20,28H,10-11H2,1-2H3/t14-,17+,20?/m1/s1
InChIKeyNBWNCRQYQOLCOJ-NJKBTARHSA-N
XLogP4.15
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one
CID 170350473
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964109
(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one
CID 170191394
(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-[4-(1,3-thiazol-5-yl)triazol-1-yl]butan-1-one
CID 170191391
(2S,3S)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-2-(tetrazol-1-yl)pentan-1-one
CID 127255341
N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 38609029
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 134059888
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
(Z)-2-amino-3-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]prop-2-enal
CID 170582543
(2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
CID 167366045
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9336851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(C(=O)N1C[C@H](O)C[C@H]1c1nc2ccccc2s1)n1cc(-c2cccs2)nn1.
What is the InChIKey of 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?
The InChIKey is NBWNCRQYQOLCOJ-NJKBTARHSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-13(2)20(27-12-16(24-25-27)18-8-5-9-30-18)22(29)26-11-14(28)10-17(26)21-23-15-6-3-4-7-19(15)31-21/h3-9,12-14,17,20,28H,10-11H2,1-2H3/t14-,17+,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.59 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170350552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).