[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone

C24H23N3O2S2 — CID 40957316

IUPAC[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H23N3O2S2/c1-15-18(16(2)29-26-15)14-30-21-11-5-3-8-17(21)24(28)27-13-7-10-20(27)23-25-19-9-4-6-12-22(19)31-23/h3-6,8-9,11-12,20H,7,10,13-14H2,1-2H3/t20-/m0/s1
InChIKeyDHRGDYUFFQUCAV-FQEVSTJZSA-N
MW449.60 g/mol
LogP6.17
Rot. Bonds5

About [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone (PubChem CID 40957316) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
PubChem CID40957316
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C24H23N3O2S2/c1-15-18(16(2)29-26-15)14-30-21-11-5-3-8-17(21)24(28)27-13-7-10-20(27)23-25-19-9-4-6-12-22(19)31-23/h3-6,8-9,11-12,20H,7,10,13-14H2,1-2H3/t20-/m0/s1
InChIKeyDHRGDYUFFQUCAV-FQEVSTJZSA-N
XLogP6.17
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 55329208
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
(4-aminopiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119375601
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 97132942
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 34858657
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562671
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 125160143
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?
The IUPAC name of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone (CID 40957316) is [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone.
What is the SMILES notation for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?
The canonical SMILES for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone is Cc1noc(C)c1CSc1ccccc1C(=O)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?
The InChIKey is DHRGDYUFFQUCAV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-15-18(16(2)29-26-15)14-30-21-11-5-3-8-17(21)24(28)27-13-7-10-20(27)23-25-19-9-4-6-12-22(19)31-23/h3-6,8-9,11-12,20H,7,10,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone?
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone has a molecular weight of 449.60 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 40957316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).