N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

C22H25N3O2S — CID 3229425

IUPACN-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccccc1C(=O)N(CCC1CCCN1C)c1nc2ccccc2s1
InChIInChI=1S/C22H25N3O2S/c1-24-14-7-8-16(24)13-15-25(21(26)17-9-3-5-11-19(17)27-2)22-23-18-10-4-6-12-20(18)28-22/h3-6,9-12,16H,7-8,13-15H2,1-2H3
InChIKeyVJWZYBFEWVNBCF-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.44
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 3229425) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID3229425
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccccc1C(=O)N(CCC1CCCN1C)c1nc2ccccc2s1
InChIInChI=1S/C22H25N3O2S/c1-24-14-7-8-16(24)13-15-25(21(26)17-9-3-5-11-19(17)27-2)22-23-18-10-4-6-12-20(18)28-22/h3-6,9-12,16H,7-8,13-15H2,1-2H3
InChIKeyVJWZYBFEWVNBCF-UHFFFAOYSA-N
XLogP4.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 3229425) is N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is COc1ccccc1C(=O)N(CCC1CCCN1C)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is VJWZYBFEWVNBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-24-14-7-8-16(24)13-15-25(21(26)17-9-3-5-11-19(17)27-2)22-23-18-10-4-6-12-20(18)28-22/h3-6,9-12,16H,7-8,13-15H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 395.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 3229425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).