2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide

C14H19N3OS2 — CID 61489831

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3OS2/c1-3-10(4-2)16-13(18)8-19-14-17-11-6-5-9(15)7-12(11)20-14/h5-7,10H,3-4,8,15H2,1-2H3,(H,16,18)
InChIKeyDPAPNNXRIQGJGT-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.28
Rot. Bonds6

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide (PubChem CID 61489831) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
PubChem CID61489831
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H19N3OS2/c1-3-10(4-2)16-13(18)8-19-14-17-11-6-5-9(15)7-12(11)20-14/h5-7,10H,3-4,8,15H2,1-2H3,(H,16,18)
InChIKeyDPAPNNXRIQGJGT-UHFFFAOYSA-N
XLogP3.28
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 61486339
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
CID 5204003
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61357673
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 54764393
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,3-oxazol-2-yl)acetamide
CID 54764573
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1026672
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 684732
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide (CID 61489831) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide?
The InChIKey is DPAPNNXRIQGJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-3-10(4-2)16-13(18)8-19-14-17-11-6-5-9(15)7-12(11)20-14/h5-7,10H,3-4,8,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide has a molecular weight of 309.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 61489831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).