2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

C22H25N3O3S — CID 24684913

IUPAC2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)C(C)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C22H25N3O3S/c1-14(23-22-24-17-7-4-5-9-20(17)29-22)21(26)25-12-6-8-18(25)16-13-15(27-2)10-11-19(16)28-3/h4-5,7,9-11,13-14,18H,6,8,12H2,1-3H3,(H,23,24)
InChIKeyLGNHSOKBKQHAFY-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.48
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 24684913) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID24684913
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)C(C)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C22H25N3O3S/c1-14(23-22-24-17-7-4-5-9-20(17)29-22)21(26)25-12-6-8-18(25)16-13-15(27-2)10-11-19(16)28-3/h4-5,7,9-11,13-14,18H,6,8,12H2,1-3H3,(H,23,24)
InChIKeyLGNHSOKBKQHAFY-UHFFFAOYSA-N
XLogP4.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17494075
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 41327154
N-[(2S)-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 29364402
3-(benzimidazol-1-yl)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 171667449
2-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51204890
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8840927
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 46636840
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8598631
(2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one
CID 94820943
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one (CID 24684913) is 2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one is COc1ccc(OC)c(C2CCCN2C(=O)C(C)Nc2nc3ccccc3s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LGNHSOKBKQHAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14(23-22-24-17-7-4-5-9-20(17)29-22)21(26)25-12-6-8-18(25)16-13-15(27-2)10-11-19(16)28-3/h4-5,7,9-11,13-14,18H,6,8,12H2,1-3H3,(H,23,24).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one?
2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 411.53 g/mol, XLogP of 4.48, 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-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 24684913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).