2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide

C20H21N3O2S2 — CID 90595482

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide
SMILESCOC1CCN(c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C20H21N3O2S2/c1-25-16-10-11-23(12-16)15-8-6-14(7-9-15)21-19(24)13-26-20-22-17-4-2-3-5-18(17)27-20/h2-9,16H,10-13H2,1H3,(H,21,24)
InChIKeyVTIJLGVPLJIBSD-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.25
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide (PubChem CID 90595482) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide
PubChem CID90595482
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide
SMILESCOC1CCN(c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C20H21N3O2S2/c1-25-16-10-11-23(12-16)15-8-6-14(7-9-15)21-19(24)13-26-20-22-17-4-2-3-5-18(17)27-20/h2-9,16H,10-13H2,1H3,(H,21,24)
InChIKeyVTIJLGVPLJIBSD-UHFFFAOYSA-N
XLogP4.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide
CID 55843004
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide
CID 3588623
N-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]pentanamide
CID 97427535
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
CID 43853404
2-(benzotriazol-1-yl)-N-[4-(3-methoxypiperidin-1-yl)phenyl]acetamide
CID 121141698
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2570567
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide (CID 90595482) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide is COC1CCN(c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide?
The InChIKey is VTIJLGVPLJIBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-25-16-10-11-23(12-16)15-8-6-14(7-9-15)21-19(24)13-26-20-22-17-4-2-3-5-18(17)27-20/h2-9,16H,10-13H2,1H3,(H,21,24).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 90595482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).