1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea

C21H25N7OS — CID 155562709

IUPAC1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea
SMILESC/C(=N\NC(=O)Nc1nc2ccc(CN3CCC(C)CC3)cc2s1)c1cnccn1
InChIInChI=1S/C21H25N7OS/c1-14-5-9-28(10-6-14)13-16-3-4-17-19(11-16)30-21(24-17)25-20(29)27-26-15(2)18-12-22-7-8-23-18/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3,(H2,24,25,27,29)/b26-15+
InChIKeyOJZLAQLJJHYHKH-CVKSISIWSA-N
MW423.55 g/mol
LogP3.86
Rot. Bonds5

About 1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea

1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea (PubChem CID 155562709) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea.

Molecular Properties

Compound Name1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea
PubChem CID155562709
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC Name1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea
SMILESC/C(=N\NC(=O)Nc1nc2ccc(CN3CCC(C)CC3)cc2s1)c1cnccn1
InChIInChI=1S/C21H25N7OS/c1-14-5-9-28(10-6-14)13-16-3-4-17-19(11-16)30-21(24-17)25-20(29)27-26-15(2)18-12-22-7-8-23-18/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3,(H2,24,25,27,29)/b26-15+
InChIKeyOJZLAQLJJHYHKH-CVKSISIWSA-N
XLogP3.86
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea
CID 155566100
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-phenoxyacetamide
CID 108737893
5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 108760794
2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760775
3-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760784
2-(3,4-dimethylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]acetamide
CID 108760840
4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737977
4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737952
2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108737927
4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide
CID 108760850
3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide
CID 108737916
3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-1-benzofuran-2-carboxamide
CID 108811464

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea?
The IUPAC name of 1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea (CID 155562709) is 1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea.
What is the SMILES notation for 1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea?
The canonical SMILES for 1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea is C/C(=N\NC(=O)Nc1nc2ccc(CN3CCC(C)CC3)cc2s1)c1cnccn1.
What is the InChIKey of 1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea?
The InChIKey is OJZLAQLJJHYHKH-CVKSISIWSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-14-5-9-28(10-6-14)13-16-3-4-17-19(11-16)30-21(24-17)25-20(29)27-26-15(2)18-12-22-7-8-23-18/h3-4,7-8,11-12,14H,5-6,9-10,13H2,1-2H3,(H2,24,25,27,29)/b26-15+.
What are the key properties of 1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea?
1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea has a molecular weight of 423.55 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea is sourced from PubChem (CID 155562709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).