3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide

C20H20N4O2S2 — CID 41269601

IUPAC3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)CSc2nc3ccccc3s2)c1
InChIInChI=1S/C20H20N4O2S2/c21-19(26)13-7-8-16(24-9-3-4-10-24)15(11-13)22-18(25)12-27-20-23-14-5-1-2-6-17(14)28-20/h1-2,5-8,11H,3-4,9-10,12H2,(H2,21,26)(H,22,25)
InChIKeyODFDNRRGKCKUKV-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.73
Rot. Bonds6

About 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide

3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 41269601) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
PubChem CID41269601
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)CSc2nc3ccccc3s2)c1
InChIInChI=1S/C20H20N4O2S2/c21-19(26)13-7-8-16(24-9-3-4-10-24)15(11-13)22-18(25)12-27-20-23-14-5-1-2-6-17(14)28-20/h1-2,5-8,11H,3-4,9-10,12H2,(H2,21,26)(H,22,25)
InChIKeyODFDNRRGKCKUKV-UHFFFAOYSA-N
XLogP3.73
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 30460306
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 4000590
3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide
CID 24653934
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-cyclohexylpiperazin-1-yl)phenyl]acetamide
CID 4026581
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
3-[(2-naphthalen-2-yloxyacetyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17432375
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)quinoline-2-carboxamide
CID 17467965
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809634
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)quinoxaline-2-carboxamide
CID 30460786
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 4912372

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide (CID 41269601) is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide is NC(=O)c1ccc(N2CCCC2)c(NC(=O)CSc2nc3ccccc3s2)c1.
What is the InChIKey of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is ODFDNRRGKCKUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c21-19(26)13-7-8-16(24-9-3-4-10-24)15(11-13)22-18(25)12-27-20-23-14-5-1-2-6-17(14)28-20/h1-2,5-8,11H,3-4,9-10,12H2,(H2,21,26)(H,22,25).
What are the key properties of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 412.54 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 41269601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).