2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

C20H19N3O3S2 — CID 2978758

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc2nc(NC(=O)C(CC)Sc3nc4ccccc4o3)sc2c1
InChIInChI=1S/C20H19N3O3S2/c1-3-16(28-20-22-13-7-5-6-8-15(13)26-20)18(24)23-19-21-14-10-9-12(25-4-2)11-17(14)27-19/h5-11,16H,3-4H2,1-2H3,(H,21,23,24)
InChIKeyDRZULDNXBXCLMD-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.35
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 2978758) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID2978758
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc2nc(NC(=O)C(CC)Sc3nc4ccccc4o3)sc2c1
InChIInChI=1S/C20H19N3O3S2/c1-3-16(28-20-22-13-7-5-6-8-15(13)26-20)18(24)23-19-21-14-10-9-12(25-4-2)11-17(14)27-19/h5-11,16H,3-4H2,1-2H3,(H,21,23,24)
InChIKeyDRZULDNXBXCLMD-UHFFFAOYSA-N
XLogP5.35
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 18894702
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2235339
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2891360
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23801465
1-(1,3-benzoxazol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 46698174
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2,4-dimethoxyphenyl)butanamide
CID 23970274
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23772249
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23830338
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide
CID 23998107
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-dimethylphenyl)butanamide
CID 23743056
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (CID 2978758) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is CCOc1ccc2nc(NC(=O)C(CC)Sc3nc4ccccc4o3)sc2c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is DRZULDNXBXCLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-3-16(28-20-22-13-7-5-6-8-15(13)26-20)18(24)23-19-21-14-10-9-12(25-4-2)11-17(14)27-19/h5-11,16H,3-4H2,1-2H3,(H,21,23,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 413.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 2978758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).