2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C24H25N5O2S — CID 164571678

IUPAC2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCC4CCN(C)C4)ccc23)cc1
InChIInChI=1S/C24H25N5O2S/c1-25-22(30)17-5-3-16(4-6-17)19-14-29-20-8-7-18(11-21(20)32-24(29)27-19)23(31)26-12-15-9-10-28(2)13-15/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyVJWHMAWDNDNETQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.26
Rot. Bonds5

About 2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 164571678) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID164571678
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCC4CCN(C)C4)ccc23)cc1
InChIInChI=1S/C24H25N5O2S/c1-25-22(30)17-5-3-16(4-6-17)19-14-29-20-8-7-18(11-21(20)32-24(29)27-19)23(31)26-12-15-9-10-28(2)13-15/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyVJWHMAWDNDNETQ-UHFFFAOYSA-N
XLogP3.26
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 164571678) is 2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCC4CCN(C)C4)ccc23)cc1.
What is the InChIKey of 2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is VJWHMAWDNDNETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-25-22(30)17-5-3-16(4-6-17)19-14-29-20-8-7-18(11-21(20)32-24(29)27-19)23(31)26-12-15-9-10-28(2)13-15/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of 2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 164571678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).