2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide

C19H22N4O2S2 — CID 30177856

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1ccc2nc(N3CCCC3)sc2c1
InChIInChI=1S/C19H22N4O2S2/c1-12-15(13(2)25-22-12)10-26-11-18(24)20-14-5-6-16-17(9-14)27-19(21-16)23-7-3-4-8-23/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,20,24)
InChIKeyGNQFGLDUVLTDTN-UHFFFAOYSA-N
MW402.55 g/mol
LogP4.37
Rot. Bonds6

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 30177856) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
PubChem CID30177856
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1ccc2nc(N3CCCC3)sc2c1
InChIInChI=1S/C19H22N4O2S2/c1-12-15(13(2)25-22-12)10-26-11-18(24)20-14-5-6-16-17(9-14)27-19(21-16)23-7-3-4-8-23/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,20,24)
InChIKeyGNQFGLDUVLTDTN-UHFFFAOYSA-N
XLogP4.37
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922368
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide
CID 46674615
2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839201
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 31527103
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 3802426
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 7771133
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanamide
CID 3719187
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 31766906
N-(3-acetamido-4-fluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 86920039
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide
CID 3387521
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride
CID 119839224
(2R)-2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)propanamide
CID 119839191

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide (CID 30177856) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide is Cc1noc(C)c1CSCC(=O)Nc1ccc2nc(N3CCCC3)sc2c1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is GNQFGLDUVLTDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-12-15(13(2)25-22-12)10-26-11-18(24)20-14-5-6-16-17(9-14)27-19(21-16)23-7-3-4-8-23/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,20,24).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 402.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 30177856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).