2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C21H18ClN3OS2 — CID 41340846

IUPAC2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1cc(C)c2nc(N(Cc3ccccn3)C(=O)Cc3ccc(Cl)s3)sc2c1
InChIInChI=1S/C21H18ClN3OS2/c1-13-9-14(2)20-17(10-13)28-21(24-20)25(12-15-5-3-4-8-23-15)19(26)11-16-6-7-18(22)27-16/h3-10H,11-12H2,1-2H3
InChIKeyVEMPZJIFKJAUQT-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.80
Rot. Bonds5

About 2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 41340846) has the molecular formula C21H18ClN3OS2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID41340846
Molecular FormulaC21H18ClN3OS2
Molecular Weight427.98 g/mol
Exact Mass427.06
IUPAC Name2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1cc(C)c2nc(N(Cc3ccccn3)C(=O)Cc3ccc(Cl)s3)sc2c1
InChIInChI=1S/C21H18ClN3OS2/c1-13-9-14(2)20-17(10-13)28-21(24-20)25(12-15-5-3-4-8-23-15)19(26)11-16-6-7-18(22)27-16/h3-10H,11-12H2,1-2H3
InChIKeyVEMPZJIFKJAUQT-UHFFFAOYSA-N
XLogP5.80
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41340835
2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056254
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519367
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 43986816
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 41343125
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41319321
2-(2,4-dimethylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41019373
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988430
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)butanamide
CID 41086344
(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 40699764
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519370
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127161

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 41340846) is 2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)Cc3ccc(Cl)s3)sc2c1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is VEMPZJIFKJAUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS2/c1-13-9-14(2)20-17(10-13)28-21(24-20)25(12-15-5-3-4-8-23-15)19(26)11-16-6-7-18(22)27-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 427.98 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 41340846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).