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

C21H21N5O2S3 — CID 3802426

IUPACN-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc3nc(SCc4c(C)noc4C)sc3c2)n1
InChIInChI=1S/C21H21N5O2S3/c1-11-7-12(2)23-20(22-11)29-10-19(27)24-15-5-6-17-18(8-15)31-21(25-17)30-9-16-13(3)26-28-14(16)4/h5-8H,9-10H2,1-4H3,(H,24,27)
InChIKeyOMPOYOVQVVUVPK-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.33
Rot. Bonds7

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

N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 3802426) has the molecular formula C21H21N5O2S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID3802426
Molecular FormulaC21H21N5O2S3
Molecular Weight471.63 g/mol
Exact Mass471.09
IUPAC NameN-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc3nc(SCc4c(C)noc4C)sc3c2)n1
InChIInChI=1S/C21H21N5O2S3/c1-11-7-12(2)23-20(22-11)29-10-19(27)24-15-5-6-17-18(8-15)31-21(25-17)30-9-16-13(3)26-28-14(16)4/h5-8H,9-10H2,1-4H3,(H,24,27)
InChIKeyOMPOYOVQVVUVPK-UHFFFAOYSA-N
XLogP5.33
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide with MolForge

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Related Compounds

N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide
CID 3387521
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-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 3716912
2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
CID 3720935
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide
CID 3854779
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 5167713
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 30177856
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23935601
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 3475710

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of 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) is N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)Nc2ccc3nc(SCc4c(C)noc4C)sc3c2)n1.
What is the InChIKey of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is OMPOYOVQVVUVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S3/c1-11-7-12(2)23-20(22-11)29-10-19(27)24-15-5-6-17-18(8-15)31-21(25-17)30-9-16-13(3)26-28-14(16)4/h5-8H,9-10H2,1-4H3,(H,24,27).
What are the key properties of N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 471.63 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3802426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).