(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide

C18H23N3O3S — CID 70235959

IUPAC(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1C[C@H](Oc2nc3ccccc3s2)C[C@H]1C(N)=O
InChIInChI=1S/C18H23N3O3S/c1-18(2,3)9-15(22)21-10-11(8-13(21)16(19)23)24-17-20-12-6-4-5-7-14(12)25-17/h4-7,11,13H,8-10H2,1-3H3,(H2,19,23)/t11-,13+/m1/s1
InChIKeyOWICCRKWAHPGLQ-YPMHNXCESA-N
MW361.47 g/mol
LogP2.57
Rot. Bonds4

About (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 70235959) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID70235959
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1C[C@H](Oc2nc3ccccc3s2)C[C@H]1C(N)=O
InChIInChI=1S/C18H23N3O3S/c1-18(2,3)9-15(22)21-10-11(8-13(21)16(19)23)24-17-20-12-6-4-5-7-14(12)25-17/h4-7,11,13H,8-10H2,1-3H3,(H2,19,23)/t11-,13+/m1/s1
InChIKeyOWICCRKWAHPGLQ-YPMHNXCESA-N
XLogP2.57
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide (CID 70235959) is (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide is CC(C)(C)CC(=O)N1C[C@H](Oc2nc3ccccc3s2)C[C@H]1C(N)=O.
What is the InChIKey of (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is OWICCRKWAHPGLQ-YPMHNXCESA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-18(2,3)9-15(22)21-10-11(8-13(21)16(19)23)24-17-20-12-6-4-5-7-14(12)25-17/h4-7,11,13H,8-10H2,1-3H3,(H2,19,23)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(1,3-benzothiazol-2-yloxy)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70235959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).