4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide

C24H27N3O4S — CID 55639678

IUPAC4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide
SMILESCOc1cc(NC(=O)CCCc2nc3ccccc3s2)c(C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C24H27N3O4S/c1-30-19-14-16(24(29)27-12-5-6-13-27)18(15-20(19)31-2)25-22(28)10-7-11-23-26-17-8-3-4-9-21(17)32-23/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,25,28)
InChIKeyFWZRLGDAGNKQDB-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.51
Rot. Bonds8

About 4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide (PubChem CID 55639678) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide
PubChem CID55639678
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide
SMILESCOc1cc(NC(=O)CCCc2nc3ccccc3s2)c(C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C24H27N3O4S/c1-30-19-14-16(24(29)27-12-5-6-13-27)18(15-20(19)31-2)25-22(28)10-7-11-23-26-17-8-3-4-9-21(17)32-23/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,25,28)
InChIKeyFWZRLGDAGNKQDB-UHFFFAOYSA-N
XLogP4.51
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]butanamide;hydrochloride
CID 119283056
4-(1,3-benzothiazol-2-yl)-N-(2-piperidin-1-ylsulfonylphenyl)butanamide
CID 55920587
N-(3-amino-4-methoxyphenyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119418973
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide
CID 55892689
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide
CID 32932403
4-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 26290774
5-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pentanamide
CID 9039379
4-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-methoxybutanamide
CID 120588220
4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 18147700
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide
CID 25442490
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide
CID 25443132

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide (CID 55639678) is 4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide is COc1cc(NC(=O)CCCc2nc3ccccc3s2)c(C(=O)N2CCCC2)cc1OC.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide?
The InChIKey is FWZRLGDAGNKQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-30-19-14-16(24(29)27-12-5-6-13-27)18(15-20(19)31-2)25-22(28)10-7-11-23-26-17-8-3-4-9-21(17)32-23/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,25,28).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide has a molecular weight of 453.56 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]butanamide is sourced from PubChem (CID 55639678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).