3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide

C16H19N3O3S2 — CID 166241433

IUPAC3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide
SMILESNC(=O)C1(NC(=O)CCCSc2nc3ccccc3s2)CCOC1
InChIInChI=1S/C16H19N3O3S2/c17-14(21)16(7-8-22-10-16)19-13(20)6-3-9-23-15-18-11-4-1-2-5-12(11)24-15/h1-2,4-5H,3,6-10H2,(H2,17,21)(H,19,20)
InChIKeyRWKJICUHHPQZTI-UHFFFAOYSA-N
MW365.48 g/mol
LogP1.93
Rot. Bonds7

About 3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide

3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide (PubChem CID 166241433) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide
PubChem CID166241433
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide
SMILESNC(=O)C1(NC(=O)CCCSc2nc3ccccc3s2)CCOC1
InChIInChI=1S/C16H19N3O3S2/c17-14(21)16(7-8-22-10-16)19-13(20)6-3-9-23-15-18-11-4-1-2-5-12(11)24-15/h1-2,4-5H,3,6-10H2,(H2,17,21)(H,19,20)
InChIKeyRWKJICUHHPQZTI-UHFFFAOYSA-N
XLogP1.93
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide
CID 17437621
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2161612
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2102629
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 16551046
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid
CID 64890029

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide (CID 166241433) is 3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide is NC(=O)C1(NC(=O)CCCSc2nc3ccccc3s2)CCOC1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide?
The InChIKey is RWKJICUHHPQZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c17-14(21)16(7-8-22-10-16)19-13(20)6-3-9-23-15-18-11-4-1-2-5-12(11)24-15/h1-2,4-5H,3,6-10H2,(H2,17,21)(H,19,20).
What are the key properties of 3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide?
3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide is sourced from PubChem (CID 166241433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).