N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide

C21H19F3N2O2S — CID 24534762

IUPACN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C21H19F3N2O2S/c22-21(23,24)15-9-7-14(8-10-15)12-19(27)26(13-16-4-3-11-28-16)20-25-17-5-1-2-6-18(17)29-20/h1-2,5-10,16H,3-4,11-13H2
InChIKeyJMZMQIHQKVJPAX-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.07
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide

N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 24534762) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID24534762
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C21H19F3N2O2S/c22-21(23,24)15-9-7-14(8-10-15)12-19(27)26(13-16-4-3-11-28-16)20-25-17-5-1-2-6-18(17)29-20/h1-2,5-10,16H,3-4,11-13H2
InChIKeyJMZMQIHQKVJPAX-UHFFFAOYSA-N
XLogP5.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8719354
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
CID 60546138
N-(1,3-benzothiazol-2-yl)-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78804293
N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 60564321
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]furan-2-carboxamide
CID 4803455
N-[3-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 55362818

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide (CID 24534762) is N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)cc1)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JMZMQIHQKVJPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c22-21(23,24)15-9-7-14(8-10-15)12-19(27)26(13-16-4-3-11-28-16)20-25-17-5-1-2-6-18(17)29-20/h1-2,5-10,16H,3-4,11-13H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide?
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 420.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24534762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).