N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide

C20H18N4O3S3 — CID 3716912

IUPACN-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1noc(C)c1CSc1nc2ccc(NC(=O)CNC(=O)c3cccs3)cc2s1
InChIInChI=1S/C20H18N4O3S3/c1-11-14(12(2)27-24-11)10-29-20-23-15-6-5-13(8-17(15)30-20)22-18(25)9-21-19(26)16-4-3-7-28-16/h3-8H,9-10H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyGKWFYXDJHOCHMW-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.62
Rot. Bonds7

About N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3716912) has the molecular formula C20H18N4O3S3 and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3716912
Molecular FormulaC20H18N4O3S3
Molecular Weight458.59 g/mol
Exact Mass458.05
IUPAC NameN-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1noc(C)c1CSc1nc2ccc(NC(=O)CNC(=O)c3cccs3)cc2s1
InChIInChI=1S/C20H18N4O3S3/c1-11-14(12(2)27-24-11)10-29-20-23-15-6-5-13(8-17(15)30-20)22-18(25)9-21-19(26)16-4-3-7-28-16/h3-8H,9-10H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyGKWFYXDJHOCHMW-UHFFFAOYSA-N
XLogP4.62
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-5-nitrothiophene-2-carboxamide
CID 3854779
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]-3-(2-methylimidazol-1-yl)propanamide
CID 3387521
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 5167713
N-[2-oxo-2-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]ethyl]thiophene-2-carboxamide
CID 17450623
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-(3-acetamidoanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 17476352
3,4-dimethyl-N-[2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]benzamide
CID 26850823
N-(2,3-dimethylquinoxalin-6-yl)thiophene-2-carboxamide
CID 110723801
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 124530465

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 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) is N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide is Cc1noc(C)c1CSc1nc2ccc(NC(=O)CNC(=O)c3cccs3)cc2s1.
What is the InChIKey of N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is GKWFYXDJHOCHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S3/c1-11-14(12(2)27-24-11)10-29-20-23-15-6-5-13(8-17(15)30-20)22-18(25)9-21-19(26)16-4-3-7-28-16/h3-8H,9-10H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3716912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).