1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide

C23H27N5OS — CID 173309775

IUPAC1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide
SMILES[H]/N=C(\NC(=O)C1CCCN(C)C1)c1c(-c2ccccc2)nc2sc3c(n12)CCCC3
InChIInChI=1S/C23H27N5OS/c1-27-13-7-10-16(14-27)22(29)26-21(24)20-19(15-8-3-2-4-9-15)25-23-28(20)17-11-5-6-12-18(17)30-23/h2-4,8-9,16H,5-7,10-14H2,1H3,(H2,24,26,29)
InChIKeyRPJZRCWILWLBDZ-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.72
Rot. Bonds3

About 1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide

1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide (PubChem CID 173309775) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide
PubChem CID173309775
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide
SMILES[H]/N=C(\NC(=O)C1CCCN(C)C1)c1c(-c2ccccc2)nc2sc3c(n12)CCCC3
InChIInChI=1S/C23H27N5OS/c1-27-13-7-10-16(14-27)22(29)26-21(24)20-19(15-8-3-2-4-9-15)25-23-28(20)17-11-5-6-12-18(17)30-23/h2-4,8-9,16H,5-7,10-14H2,1H3,(H2,24,26,29)
InChIKeyRPJZRCWILWLBDZ-UHFFFAOYSA-N
XLogP3.72
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide?
The IUPAC name of 1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide (CID 173309775) is 1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide is [H]/N=C(\NC(=O)C1CCCN(C)C1)c1c(-c2ccccc2)nc2sc3c(n12)CCCC3.
What is the InChIKey of 1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide?
The InChIKey is RPJZRCWILWLBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-27-13-7-10-16(14-27)22(29)26-21(24)20-19(15-8-3-2-4-9-15)25-23-28(20)17-11-5-6-12-18(17)30-23/h2-4,8-9,16H,5-7,10-14H2,1H3,(H2,24,26,29).
What are the key properties of 1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide?
1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide is sourced from PubChem (CID 173309775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).