N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

C22H18ClN3O2S2 — CID 41319065

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C22H18ClN3O2S2/c1-28-17-5-7-18(8-6-17)29-14-21(27)26(13-15-3-2-10-24-12-15)22-25-19-9-4-16(23)11-20(19)30-22/h2-12H,13-14H2,1H3
InChIKeyJOVJJLPUPMEKME-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.68
Rot. Bonds7

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41319065) has the molecular formula C22H18ClN3O2S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
PubChem CID41319065
Molecular FormulaC22H18ClN3O2S2
Molecular Weight455.99 g/mol
Exact Mass455.05
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C22H18ClN3O2S2/c1-28-17-5-7-18(8-6-17)29-14-21(27)26(13-15-3-2-10-24-12-15)22-25-19-9-4-16(23)11-20(19)30-22/h2-12H,13-14H2,1H3
InChIKeyJOVJJLPUPMEKME-UHFFFAOYSA-N
XLogP5.68
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320960
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319042
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319090
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 41320891
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41318933
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 18572499
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319061
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319070
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 16813081
N-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41318797
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319026
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41117720

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide (CID 41319065) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(SCC(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is JOVJJLPUPMEKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S2/c1-28-17-5-7-18(8-6-17)29-14-21(27)26(13-15-3-2-10-24-12-15)22-25-19-9-4-16(23)11-20(19)30-22/h2-12H,13-14H2,1H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 455.99 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41319065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).