N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide

C22H28N6O3S — CID 11525354

IUPACN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)c3cnc(CN4CCCC4)n3C)nc12
InChIInChI=1S/C22H28N6O3S/c1-26-16(13-23-18(26)14-27-7-3-4-8-27)21(29)25-22-24-19-17(30-2)6-5-15(20(19)32-22)28-9-11-31-12-10-28/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,24,25,29)
InChIKeyFSVSSNHCYNHBIC-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.72
Rot. Bonds6

About N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide

N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide (PubChem CID 11525354) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide
PubChem CID11525354
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC NameN-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)c3cnc(CN4CCCC4)n3C)nc12
InChIInChI=1S/C22H28N6O3S/c1-26-16(13-23-18(26)14-27-7-3-4-8-27)21(29)25-22-24-19-17(30-2)6-5-15(20(19)32-22)28-9-11-31-12-10-28/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,24,25,29)
InChIKeyFSVSSNHCYNHBIC-UHFFFAOYSA-N
XLogP2.72
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methylimidazole-4-carboxamide
CID 11553490
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(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
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N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 22283227
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide
CID 10311603
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-[(4-methoxypiperidin-1-yl)methyl]pyridine-4-carboxamide
CID 10289101
1-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 10172866
1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283206
4-(18F)fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162675230
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-[methyl(propyl)amino]pyridine-4-carboxamide
CID 10160527
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
CID 11618368
methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate
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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide?
The IUPAC name of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide (CID 11525354) is N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide.
What is the SMILES notation for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide?
The canonical SMILES for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide is COc1ccc(N2CCOCC2)c2sc(NC(=O)c3cnc(CN4CCCC4)n3C)nc12.
What is the InChIKey of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide?
The InChIKey is FSVSSNHCYNHBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-26-16(13-23-18(26)14-27-7-3-4-8-27)21(29)25-22-24-19-17(30-2)6-5-15(20(19)32-22)28-9-11-31-12-10-28/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,24,25,29).
What are the key properties of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide?
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methyl-2-(pyrrolidin-1-ylmethyl)imidazole-4-carboxamide is sourced from PubChem (CID 11525354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).