4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide

C16H20N2O2S2 — CID 17437621

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NCC1CCCO1
InChIInChI=1S/C16H20N2O2S2/c19-15(17-11-12-5-3-9-20-12)8-4-10-21-16-18-13-6-1-2-7-14(13)22-16/h1-2,6-7,12H,3-5,8-11H2,(H,17,19)
InChIKeyVSYJOZCZGZBCPQ-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.46
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 17437621) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide
PubChem CID17437621
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NCC1CCCO1
InChIInChI=1S/C16H20N2O2S2/c19-15(17-11-12-5-3-9-20-12)8-4-10-21-16-18-13-6-1-2-7-14(13)22-16/h1-2,6-7,12H,3-5,8-11H2,(H,17,19)
InChIKeyVSYJOZCZGZBCPQ-UHFFFAOYSA-N
XLogP3.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9135161
N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1253902
2-chloro-N-[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1238917
N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide
CID 124530116
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 51151996
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-(1,1-dioxothiolan-3-yl)butanamide
CID 17426021
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide (CID 17437621) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide is O=C(CCCSc1nc2ccccc2s1)NCC1CCCO1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is VSYJOZCZGZBCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c19-15(17-11-12-5-3-9-20-12)8-4-10-21-16-18-13-6-1-2-7-14(13)22-16/h1-2,6-7,12H,3-5,8-11H2,(H,17,19).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 336.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 17437621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).