3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide

C23H24ClN3O3S — CID 55487120

IUPAC3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(=O)NC(CC(=O)N(CC1CCCO1)c1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-15(28)25-20(16-8-10-17(24)11-9-16)13-22(29)27(14-18-5-4-12-30-18)23-26-19-6-2-3-7-21(19)31-23/h2-3,6-11,18,20H,4-5,12-14H2,1H3,(H,25,28)
InChIKeyRHUBEFJAYDJGBP-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.73
Rot. Bonds7

About 3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide

3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 55487120) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID55487120
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(=O)NC(CC(=O)N(CC1CCCO1)c1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-15(28)25-20(16-8-10-17(24)11-9-16)13-22(29)27(14-18-5-4-12-30-18)23-26-19-6-2-3-7-21(19)31-23/h2-3,6-11,18,20H,4-5,12-14H2,1H3,(H,25,28)
InChIKeyRHUBEFJAYDJGBP-UHFFFAOYSA-N
XLogP4.73
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3-methylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4016010
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)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 60564321
N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
CID 26116057
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 55335380
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)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide (CID 55487120) is 3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide is CC(=O)NC(CC(=O)N(CC1CCCO1)c1nc2ccccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is RHUBEFJAYDJGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-15(28)25-20(16-8-10-17(24)11-9-16)13-22(29)27(14-18-5-4-12-30-18)23-26-19-6-2-3-7-21(19)31-23/h2-3,6-11,18,20H,4-5,12-14H2,1H3,(H,25,28).
What are the key properties of 3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide?
3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 457.98 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 55487120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).