5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide

C16H20N2O2S3 — CID 24644835

IUPAC5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide
SMILESCOc1cccc2sc(NC(=O)CCCCC3CCSS3)nc12
InChIInChI=1S/C16H20N2O2S3/c1-20-12-6-4-7-13-15(12)18-16(22-13)17-14(19)8-3-2-5-11-9-10-21-23-11/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,17,18,19)
InChIKeyHDEJZINXKDPAKC-UHFFFAOYSA-N
MW368.55 g/mol
LogP4.96
Rot. Bonds7

About 5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide

5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 24644835) has the molecular formula C16H20N2O2S3 and a molecular weight of 368.55 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide
PubChem CID24644835
Molecular FormulaC16H20N2O2S3
Molecular Weight368.55 g/mol
Exact Mass368.07
IUPAC Name5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide
SMILESCOc1cccc2sc(NC(=O)CCCCC3CCSS3)nc12
InChIInChI=1S/C16H20N2O2S3/c1-20-12-6-4-7-13-15(12)18-16(22-13)17-14(19)8-3-2-5-11-9-10-21-23-11/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,17,18,19)
InChIKeyHDEJZINXKDPAKC-UHFFFAOYSA-N
XLogP4.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide
CID 24644798
4-(4-chlorophenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19218843
3-(cyclohexylcarbamoylamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 24627533
N-(4-methoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43952131
5-(dithiolan-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 24645329
4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19219670
N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 24564610
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
2-(4-acetamidophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 17415551
N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119271366
2-(2,6-dimethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 19217838
5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
CID 55847390

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide (CID 24644835) is 5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide is COc1cccc2sc(NC(=O)CCCCC3CCSS3)nc12.
What is the InChIKey of 5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is HDEJZINXKDPAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S3/c1-20-12-6-4-7-13-15(12)18-16(22-13)17-14(19)8-3-2-5-11-9-10-21-23-11/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,17,18,19).
What are the key properties of 5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide?
5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 368.55 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 24644835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).