4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide

C25H22N4OS2 — CID 16559405

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide
SMILESCc1ccc2nc(-c3ccccc3)c(NC(=O)CCCSc3nc4ccccc4s3)n2c1
InChIInChI=1S/C25H22N4OS2/c1-17-13-14-21-27-23(18-8-3-2-4-9-18)24(29(21)16-17)28-22(30)12-7-15-31-25-26-19-10-5-6-11-20(19)32-25/h2-6,8-11,13-14,16H,7,12,15H2,1H3,(H,28,30)
InChIKeyCCHQSGFUVUQWGU-UHFFFAOYSA-N
MW458.61 g/mol
LogP6.43
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide (PubChem CID 16559405) has the molecular formula C25H22N4OS2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide
PubChem CID16559405
Molecular FormulaC25H22N4OS2
Molecular Weight458.61 g/mol
Exact Mass458.12
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide
SMILESCc1ccc2nc(-c3ccccc3)c(NC(=O)CCCSc3nc4ccccc4s3)n2c1
InChIInChI=1S/C25H22N4OS2/c1-17-13-14-21-27-23(18-8-3-2-4-9-18)24(29(21)16-17)28-22(30)12-7-15-31-25-26-19-10-5-6-11-20(19)32-25/h2-6,8-11,13-14,16H,7,12,15H2,1H3,(H,28,30)
InChIKeyCCHQSGFUVUQWGU-UHFFFAOYSA-N
XLogP6.43
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
3-(3,4-dimethylphenyl)sulfanyl-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)propanamide
CID 18271086
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
CID 22592228
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(4-nitrophenoxy)acetamide
CID 18225194
N-[2-(2-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]pentanamide
CID 42693919
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2102629
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2096543
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
N-(2-phenylimidazo[1,2-a]pyridin-3-yl)pentanamide
CID 3828486

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide (CID 16559405) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide is Cc1ccc2nc(-c3ccccc3)c(NC(=O)CCCSc3nc4ccccc4s3)n2c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide?
The InChIKey is CCHQSGFUVUQWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS2/c1-17-13-14-21-27-23(18-8-3-2-4-9-18)24(29(21)16-17)28-22(30)12-7-15-31-25-26-19-10-5-6-11-20(19)32-25/h2-6,8-11,13-14,16H,7,12,15H2,1H3,(H,28,30).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide has a molecular weight of 458.61 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide is sourced from PubChem (CID 16559405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).