2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C22H25N3O2S — CID 24550639

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(COCc1nc2ccccc2s1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H25N3O2S/c26-21(15-27-16-22-24-19-5-1-2-6-20(19)28-22)23-13-17-7-9-18(10-8-17)14-25-11-3-4-12-25/h1-2,5-10H,3-4,11-16H2,(H,23,26)
InChIKeyNSQJQZNXSMVGTC-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.73
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 24550639) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID24550639
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(COCc1nc2ccccc2s1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H25N3O2S/c26-21(15-27-16-22-24-19-5-1-2-6-20(19)28-22)23-13-17-7-9-18(10-8-17)14-25-11-3-4-12-25/h1-2,5-10H,3-4,11-16H2,(H,23,26)
InChIKeyNSQJQZNXSMVGTC-UHFFFAOYSA-N
XLogP3.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 56551795
2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide
CID 24610569
2-(1,3-benzothiazol-2-ylmethoxy)-N-(cyclopropylmethyl)acetamide
CID 24667090
2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 8944534
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7594237
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 24643451
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-thiophen-3-ylethyl)acetamide
CID 46399966
2-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]-N-cyclopropylacetamide
CID 18163807
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
2-(1,3-benzothiazol-2-ylmethoxy)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 18283867
3-(1,3-benzothiazol-2-yl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 8590097
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-phenylpropyl)acetamide
CID 43012669

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 24550639) is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is O=C(COCc1nc2ccccc2s1)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is NSQJQZNXSMVGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-21(15-27-16-22-24-19-5-1-2-6-20(19)28-22)23-13-17-7-9-18(10-8-17)14-25-11-3-4-12-25/h1-2,5-10H,3-4,11-16H2,(H,23,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 24550639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).