N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide

C21H20F2N2O2S — CID 60564321

IUPACN-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCc1cc(F)ccc1F)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C21H20F2N2O2S/c22-15-8-9-17(23)14(12-15)7-10-20(26)25(13-16-4-3-11-27-16)21-24-18-5-1-2-6-19(18)28-21/h1-2,5-6,8-9,12,16H,3-4,7,10-11,13H2
InChIKeyMBMBATDKQSBQPN-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.72
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide

N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 60564321) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID60564321
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCc1cc(F)ccc1F)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C21H20F2N2O2S/c22-15-8-9-17(23)14(12-15)7-10-20(26)25(13-16-4-3-11-27-16)21-24-18-5-1-2-6-19(18)28-21/h1-2,5-6,8-9,12,16H,3-4,7,10-11,13H2
InChIKeyMBMBATDKQSBQPN-UHFFFAOYSA-N
XLogP4.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 46823516
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)-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78804293
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989787
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
CID 60546138
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534762
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 42906762
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 4790683
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 31765132

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide (CID 60564321) is N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide is O=C(CCc1cc(F)ccc1F)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is MBMBATDKQSBQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c22-15-8-9-17(23)14(12-15)7-10-20(26)25(13-16-4-3-11-27-16)21-24-18-5-1-2-6-19(18)28-21/h1-2,5-6,8-9,12,16H,3-4,7,10-11,13H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 402.47 g/mol, XLogP of 4.72, 6 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)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 60564321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).