4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide

C20H22N4O2S — CID 167862235

IUPAC4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide
SMILESO=C(CCCOc1cccnc1)Nc1ccc2nc(N3CCCC3)sc2c1
InChIInChI=1S/C20H22N4O2S/c25-19(6-4-12-26-16-5-3-9-21-14-16)22-15-7-8-17-18(13-15)27-20(23-17)24-10-1-2-11-24/h3,5,7-9,13-14H,1-2,4,6,10-12H2,(H,22,25)
InChIKeyDTEJQOXLXVNABT-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.09
Rot. Bonds7

About 4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide

4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide (PubChem CID 167862235) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide.

Molecular Properties

Compound Name4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide
PubChem CID167862235
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide
SMILESO=C(CCCOc1cccnc1)Nc1ccc2nc(N3CCCC3)sc2c1
InChIInChI=1S/C20H22N4O2S/c25-19(6-4-12-26-16-5-3-9-21-14-16)22-15-7-8-17-18(13-15)27-20(23-17)24-10-1-2-11-24/h3,5,7-9,13-14H,1-2,4,6,10-12H2,(H,22,25)
InChIKeyDTEJQOXLXVNABT-UHFFFAOYSA-N
XLogP4.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(pyridin-3-ylsulfonylamino)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)propanamide
CID 43072761
2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839201
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 4800116
4-(2-fluorophenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 55939739
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
N-(3-hydroxyphenyl)-4-pyridin-3-yloxybutanamide
CID 110487035
N-[2-oxo-2-[(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)amino]ethyl]thiophene-2-carboxamide
CID 17450623
3-(2,3-dimethylphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 55596101
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pentanamide;dihydrochloride
CID 119839224
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839197
(2R)-2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)propanamide
CID 119839191
2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 42013873

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide?
The IUPAC name of 4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide (CID 167862235) is 4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide.
What is the SMILES notation for 4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide?
The canonical SMILES for 4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide is O=C(CCCOc1cccnc1)Nc1ccc2nc(N3CCCC3)sc2c1.
What is the InChIKey of 4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide?
The InChIKey is DTEJQOXLXVNABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-19(6-4-12-26-16-5-3-9-21-14-16)22-15-7-8-17-18(13-15)27-20(23-17)24-10-1-2-11-24/h3,5,7-9,13-14H,1-2,4,6,10-12H2,(H,22,25).
What are the key properties of 4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide?
4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide has a molecular weight of 382.49 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yloxy-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)butanamide is sourced from PubChem (CID 167862235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).