N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide

C22H18ClN3O3S — CID 43966648

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccccc1OCC(=O)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C22H18ClN3O3S/c1-28-17-8-2-3-9-18(17)29-14-20(27)26(13-15-6-5-11-24-12-15)22-25-21-16(23)7-4-10-19(21)30-22/h2-12H,13-14H2,1H3
InChIKeyYVJNXIYZVXXNFV-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.97
Rot. Bonds7

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

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 43966648) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID43966648
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccccc1OCC(=O)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C22H18ClN3O3S/c1-28-17-8-2-3-9-18(17)29-14-20(27)26(13-15-6-5-11-24-12-15)22-25-21-16(23)7-4-10-19(21)30-22/h2-12H,13-14H2,1H3
InChIKeyYVJNXIYZVXXNFV-UHFFFAOYSA-N
XLogP4.97
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966646
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 40983556
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966663
2-(2-methoxyphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 43966651
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966669
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967151
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967170
N-(4-methoxy-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 40508231
2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41340924
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967313
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966672
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966712

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide (CID 43966648) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide is COc1ccccc1OCC(=O)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is YVJNXIYZVXXNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-28-17-8-2-3-9-18(17)29-14-20(27)26(13-15-6-5-11-24-12-15)22-25-21-16(23)7-4-10-19(21)30-22/h2-12H,13-14H2,1H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 439.92 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 43966648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).