N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide

C22H18IN3OS — CID 40995992

IUPACN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccccc3I)nc2c1
InChIInChI=1S/C22H18IN3OS/c1-14-10-15(2)20-19(11-14)25-22(28-20)26(13-16-6-5-9-24-12-16)21(27)17-7-3-4-8-18(17)23/h3-12H,13H2,1-2H3
InChIKeyHPQLDQJPUDXNLO-UHFFFAOYSA-N
MW499.38 g/mol
LogP5.76
Rot. Bonds4

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40995992) has the molecular formula C22H18IN3OS and a molecular weight of 499.38 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40995992
Molecular FormulaC22H18IN3OS
Molecular Weight499.38 g/mol
Exact Mass499.02
IUPAC NameN-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccccc3I)nc2c1
InChIInChI=1S/C22H18IN3OS/c1-14-10-15(2)20-19(11-14)25-22(28-20)26(13-16-6-5-9-24-12-16)21(27)17-7-3-4-8-18(17)23/h3-12H,13H2,1-2H3
InChIKeyHPQLDQJPUDXNLO-UHFFFAOYSA-N
XLogP5.76
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572619
4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995938
4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995985
5-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40694381
5-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43967002
methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
CID 40995972
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572617
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide
CID 43967347
4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995947
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117768
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
CID 43995120
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319152

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide (CID 40995992) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccccc3I)nc2c1.
What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is HPQLDQJPUDXNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN3OS/c1-14-10-15(2)20-19(11-14)25-22(28-20)26(13-16-6-5-9-24-12-16)21(27)17-7-3-4-8-18(17)23/h3-12H,13H2,1-2H3.
What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide?
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 499.38 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40995992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).