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

C21H22N4O2S2 — CID 30460306

IUPAC3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)CSCc2nc3ccccc3s2)c1
InChIInChI=1S/C21H22N4O2S2/c22-21(27)14-7-8-17(25-9-3-4-10-25)16(11-14)23-19(26)12-28-13-20-24-15-5-1-2-6-18(15)29-20/h1-2,5-8,11H,3-4,9-10,12-13H2,(H2,22,27)(H,23,26)
InChIKeyBASYFQCFRVLEIR-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.87
Rot. Bonds7

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

3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 30460306) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
PubChem CID30460306
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCCC2)c(NC(=O)CSCc2nc3ccccc3s2)c1
InChIInChI=1S/C21H22N4O2S2/c22-21(27)14-7-8-17(25-9-3-4-10-25)16(11-14)23-19(26)12-28-13-20-24-15-5-1-2-6-18(15)29-20/h1-2,5-8,11H,3-4,9-10,12-13H2,(H2,22,27)(H,23,26)
InChIKeyBASYFQCFRVLEIR-UHFFFAOYSA-N
XLogP3.87
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 41269601
3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide
CID 24653934
3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-4-piperidin-1-ylbenzamide
CID 55528932
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide
CID 55762245
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 38810609
3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 46700238
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
CID 24603904
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
CID 55763157
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 37011536
3-[(2-naphthalen-2-yloxyacetyl)amino]-4-pyrrolidin-1-ylbenzamide
CID 17432375
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)quinoline-2-carboxamide
CID 17467965
N-(5-carbamoyl-2-pyrrolidin-1-ylphenyl)quinoxaline-2-carboxamide
CID 30460786

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide (CID 30460306) is 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide is NC(=O)c1ccc(N2CCCC2)c(NC(=O)CSCc2nc3ccccc3s2)c1.
What is the InChIKey of 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is BASYFQCFRVLEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c22-21(27)14-7-8-17(25-9-3-4-10-25)16(11-14)23-19(26)12-28-13-20-24-15-5-1-2-6-18(15)29-20/h1-2,5-8,11H,3-4,9-10,12-13H2,(H2,22,27)(H,23,26).
What are the key properties of 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide?
3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 426.57 g/mol, XLogP of 3.87, 7 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-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 30460306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).