2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide

C21H18N4OS — CID 121165391

IUPAC2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCCc1nc2ccc(C(=O)NCc3ccnc(-c4ccncc4)c3)cc2s1
InChIInChI=1S/C21H18N4OS/c1-2-20-25-17-4-3-16(12-19(17)27-20)21(26)24-13-14-5-10-23-18(11-14)15-6-8-22-9-7-15/h3-12H,2,13H2,1H3,(H,24,26)
InChIKeyATLCIDGTBLUSRU-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.25
Rot. Bonds5

About 2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide

2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 121165391) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID121165391
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCCc1nc2ccc(C(=O)NCc3ccnc(-c4ccncc4)c3)cc2s1
InChIInChI=1S/C21H18N4OS/c1-2-20-25-17-4-3-16(12-19(17)27-20)21(26)24-13-14-5-10-23-18(11-14)15-6-8-22-9-7-15/h3-12H,2,13H2,1H3,(H,24,26)
InChIKeyATLCIDGTBLUSRU-UHFFFAOYSA-N
XLogP4.25
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-difluoro-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzamide
CID 121165286
4-(2-methoxyethoxy)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzamide
CID 121165392
N-[(2-pyridin-4-yl-4-pyridinyl)methyl]furan-3-carboxamide
CID 121018130
2,4-dimethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzamide
CID 121165448
N-[(2-pyridin-4-yl-4-pyridinyl)methyl]quinoline-2-carboxamide
CID 121165463
3-pyrazol-1-yl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzamide
CID 121018137
2-phenyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 121165498
methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate
CID 121165433
N-benzyl-2-methyl-1,3-benzothiazole-6-carboxamide
CID 3154693
3-phenyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 121165402
2-ethyl-N-(pyridin-4-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 110765531
2-methylsulfanyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 121165300

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide (CID 121165391) is 2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide is CCc1nc2ccc(C(=O)NCc3ccnc(-c4ccncc4)c3)cc2s1.
What is the InChIKey of 2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ATLCIDGTBLUSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-2-20-25-17-4-3-16(12-19(17)27-20)21(26)24-13-14-5-10-23-18(11-14)15-6-8-22-9-7-15/h3-12H,2,13H2,1H3,(H,24,26).
What are the key properties of 2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide?
2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 121165391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).