N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

C21H21F3N4O3S2 — CID 90602586

IUPACN-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CSc1ccncc1)N(CCN1CCOCC1)c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H21F3N4O3S2/c22-21(23,24)31-15-1-2-17-18(13-15)33-20(26-17)28(8-7-27-9-11-30-12-10-27)19(29)14-32-16-3-5-25-6-4-16/h1-6,13H,7-12,14H2
InChIKeySYRQKWBXSSKAOE-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.05
Rot. Bonds8

About N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 90602586) has the molecular formula C21H21F3N4O3S2 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
PubChem CID90602586
Molecular FormulaC21H21F3N4O3S2
Molecular Weight498.55 g/mol
Exact Mass498.10
IUPAC NameN-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESO=C(CSc1ccncc1)N(CCN1CCOCC1)c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C21H21F3N4O3S2/c22-21(23,24)31-15-1-2-17-18(13-15)33-20(26-17)28(8-7-27-9-11-30-12-10-27)19(29)14-32-16-3-5-25-6-4-16/h1-6,13H,7-12,14H2
InChIKeySYRQKWBXSSKAOE-UHFFFAOYSA-N
XLogP4.05
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-ethylphenyl)-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602556
2-methyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 90602564
N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopentanecarboxamide
CID 90602587
2-methylsulfanyl-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
CID 90602545
N-[2-(dimethylamino)ethyl]-2-phenylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602428
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 7622294
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937308
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997307
2-morpholin-4-ylethyl-(6-sulfanyl-1,3-benzothiazol-2-yl)carbamic acid
CID 68629695
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29071395
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43997556
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997703

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 90602586) is N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is O=C(CSc1ccncc1)N(CCN1CCOCC1)c1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is SYRQKWBXSSKAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S2/c22-21(23,24)31-15-1-2-17-18(13-15)33-20(26-17)28(8-7-27-9-11-30-12-10-27)19(29)14-32-16-3-5-25-6-4-16/h1-6,13H,7-12,14H2.
What are the key properties of N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 498.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2-pyridin-4-ylsulfanyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 90602586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).