[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C18H23N3OS — CID 166603541

IUPAC[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCc1cccc2sc(N3CCC(C(=O)N4CCCC4)C3)nc12
InChIInChI=1S/C18H23N3OS/c1-2-13-6-5-7-15-16(13)19-18(23-15)21-11-8-14(12-21)17(22)20-9-3-4-10-20/h5-7,14H,2-4,8-12H2,1H3
InChIKeyPIGOEYIFLASLAI-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.31
Rot. Bonds3

About [1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 166603541) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is [1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID166603541
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCc1cccc2sc(N3CCC(C(=O)N4CCCC4)C3)nc12
InChIInChI=1S/C18H23N3OS/c1-2-13-6-5-7-15-16(13)19-18(23-15)21-11-8-14(12-21)17(22)20-9-3-4-10-20/h5-7,14H,2-4,8-12H2,1H3
InChIKeyPIGOEYIFLASLAI-UHFFFAOYSA-N
XLogP3.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 172900683
[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166606166
4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 163348320
(4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone
CID 165433200
1-(4-ethyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
CID 56724806
[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435526
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
2-[1-(4-ethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172902679
ethyl 1-[1-(1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 90609936
[1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603590
[1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 165435619
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924135

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 166603541) is [1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is CCc1cccc2sc(N3CCC(C(=O)N4CCCC4)C3)nc12.
What is the InChIKey of [1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PIGOEYIFLASLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-2-13-6-5-7-15-16(13)19-18(23-15)21-11-8-14(12-21)17(22)20-9-3-4-10-20/h5-7,14H,2-4,8-12H2,1H3.
What are the key properties of [1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 329.47 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 166603541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).