N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

C23H22N4O3S — CID 46823516

IUPACN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCc1nc(-c2ccccc2)no1)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C23H22N4O3S/c28-21(13-12-20-25-22(26-30-20)16-7-2-1-3-8-16)27(15-17-9-6-14-29-17)23-24-18-10-4-5-11-19(18)31-23/h1-5,7-8,10-11,17H,6,9,12-15H2
InChIKeyQUADAZDQKLMTDO-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.49
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 46823516) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID46823516
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
SMILESO=C(CCc1nc(-c2ccccc2)no1)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C23H22N4O3S/c28-21(13-12-20-25-22(26-30-20)16-7-2-1-3-8-16)27(15-17-9-6-14-29-17)23-24-18-10-4-5-11-19(18)31-23/h1-5,7-8,10-11,17H,6,9,12-15H2
InChIKeyQUADAZDQKLMTDO-UHFFFAOYSA-N
XLogP4.49
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 60564321
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-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
CID 60546138
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 51923609
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 16566675
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)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 4790683
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534762
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(3-phenylpropylsulfonyl)acetamide
CID 55687899
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)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide (CID 46823516) is N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide is O=C(CCc1nc(-c2ccccc2)no1)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is QUADAZDQKLMTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-21(13-12-20-25-22(26-30-20)16-7-2-1-3-8-16)27(15-17-9-6-14-29-17)23-24-18-10-4-5-11-19(18)31-23/h1-5,7-8,10-11,17H,6,9,12-15H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide?
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 434.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 46823516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).