N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide

C20H22N4OS — CID 17441541

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)c1cccnc1N1CCCC1
InChIInChI=1S/C20H22N4OS/c1-14(19-22-16-9-3-4-10-17(16)26-19)23(2)20(25)15-8-7-11-21-18(15)24-12-5-6-13-24/h3-4,7-11,14H,5-6,12-13H2,1-2H3
InChIKeyNOTNDTJZYBSMRR-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.12
Rot. Bonds4

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide (PubChem CID 17441541) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide
PubChem CID17441541
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)c1cccnc1N1CCCC1
InChIInChI=1S/C20H22N4OS/c1-14(19-22-16-9-3-4-10-17(16)26-19)23(2)20(25)15-8-7-11-21-18(15)24-12-5-6-13-24/h3-4,7-11,14H,5-6,12-13H2,1-2H3
InChIKeyNOTNDTJZYBSMRR-UHFFFAOYSA-N
XLogP4.12
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide (CID 17441541) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide is CC(c1nc2ccccc2s1)N(C)C(=O)c1cccnc1N1CCCC1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide?
The InChIKey is NOTNDTJZYBSMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-14(19-22-16-9-3-4-10-17(16)26-19)23(2)20(25)15-8-7-11-21-18(15)24-12-5-6-13-24/h3-4,7-11,14H,5-6,12-13H2,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 17441541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).