N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide

C23H26FN5OS — CID 173309765

IUPACN-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide
SMILES[H]/N=C(\NC(=O)C1CCCN(C)C1)c1c(-c2ccc(F)cc2)nc2sc3c(n12)CCCC3
InChIInChI=1S/C23H26FN5OS/c1-28-12-4-5-15(13-28)22(30)27-21(25)20-19(14-8-10-16(24)11-9-14)26-23-29(20)17-6-2-3-7-18(17)31-23/h8-11,15H,2-7,12-13H2,1H3,(H2,25,27,30)
InChIKeyRWHZLVVPUODVJG-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.86
Rot. Bonds3

About N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide

N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide (PubChem CID 173309765) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide
PubChem CID173309765
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC NameN-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide
SMILES[H]/N=C(\NC(=O)C1CCCN(C)C1)c1c(-c2ccc(F)cc2)nc2sc3c(n12)CCCC3
InChIInChI=1S/C23H26FN5OS/c1-28-12-4-5-15(13-28)22(30)27-21(25)20-19(14-8-10-16(24)11-9-14)26-23-29(20)17-6-2-3-7-18(17)31-23/h8-11,15H,2-7,12-13H2,1H3,(H2,25,27,30)
InChIKeyRWHZLVVPUODVJG-UHFFFAOYSA-N
XLogP3.86
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.86
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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Related Compounds

1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide
CID 173309775
2-(4-fluorophenyl)-1-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole
CID 83092009
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-methylpiperidine-3-carboxamide
CID 50874469
[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 90608723
(3R)-1-(4-fluorobenzoyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carboxamide
CID 97262656
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylpiperidine-3-carboxamide
CID 162345703
N-(3,4-difluorophenyl)-1-methylpiperidine-3-carboxamide
CID 110865367
(3S)-1-methyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96568235
(3R)-1-[(4-fluorophenyl)methyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 100736674
N-(cyclopropylmethyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidine-3-carboxamide
CID 60512490
2-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)acetic acid
CID 93211188
N-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 45245237

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide (CID 173309765) is N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide is [H]/N=C(\NC(=O)C1CCCN(C)C1)c1c(-c2ccc(F)cc2)nc2sc3c(n12)CCCC3.
What is the InChIKey of N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is RWHZLVVPUODVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-28-12-4-5-15(13-28)22(30)27-21(25)20-19(14-8-10-16(24)11-9-14)26-23-29(20)17-6-2-3-7-18(17)31-23/h8-11,15H,2-7,12-13H2,1H3,(H2,25,27,30).
What are the key properties of N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide?
N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 173309765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).