2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide

C19H20N4O2S2 — CID 78819029

IUPAC2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide
SMILESCC(C(=O)Nc1sccc1C(N)=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H20N4O2S2/c1-11(17(25)22-18-12(16(20)24)8-10-26-18)23-9-4-6-14(23)19-21-13-5-2-3-7-15(13)27-19/h2-3,5,7-8,10-11,14H,4,6,9H2,1H3,(H2,20,24)(H,22,25)
InChIKeyHXGWDIPAGPESEN-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.62
Rot. Bonds5

About 2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide

2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide (PubChem CID 78819029) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide
PubChem CID78819029
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide
SMILESCC(C(=O)Nc1sccc1C(N)=O)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H20N4O2S2/c1-11(17(25)22-18-12(16(20)24)8-10-26-18)23-9-4-6-14(23)19-21-13-5-2-3-7-15(13)27-19/h2-3,5,7-8,10-11,14H,4,6,9H2,1H3,(H2,20,24)(H,22,25)
InChIKeyHXGWDIPAGPESEN-UHFFFAOYSA-N
XLogP3.62
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 78835450
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 78819026
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 78819036
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 78787992
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 78819021
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-phenylacetamide
CID 78835980
methyl 5-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78788021
4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 9033514
N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 38609029
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 46558698

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide?
The IUPAC name of 2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide (CID 78819029) is 2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide?
The canonical SMILES for 2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide is CC(C(=O)Nc1sccc1C(N)=O)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide?
The InChIKey is HXGWDIPAGPESEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-11(17(25)22-18-12(16(20)24)8-10-26-18)23-9-4-6-14(23)19-21-13-5-2-3-7-15(13)27-19/h2-3,5,7-8,10-11,14H,4,6,9H2,1H3,(H2,20,24)(H,22,25).
What are the key properties of 2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide?
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 78819029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).