3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide

C20H20ClN3O2S — CID 42885719

IUPAC3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide
SMILESCC(=O)NC(CC(=O)NCCc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-13(25)23-17(14-6-8-15(21)9-7-14)12-19(26)22-11-10-20-24-16-4-2-3-5-18(16)27-20/h2-9,17H,10-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyOTZKURFZALIVAP-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.88
Rot. Bonds7

About 3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide

3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide (PubChem CID 42885719) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide
PubChem CID42885719
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide
SMILESCC(=O)NC(CC(=O)NCCc1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-13(25)23-17(14-6-8-15(21)9-7-14)12-19(26)22-11-10-20-24-16-4-2-3-5-18(16)27-20/h2-9,17H,10-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyOTZKURFZALIVAP-UHFFFAOYSA-N
XLogP3.88
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 51923223
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]acetamide
CID 112797009
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
CID 86925589
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea
CID 55502386
3-acetamido-N-[2-(4-chlorophenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 46520293
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 51309529
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
(3S)-3-acetamido-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 40939423
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 9464682
3-acetamido-3-(4-chlorophenyl)-N-(3-phenoxypropyl)propanamide
CID 51256293

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide?
The IUPAC name of 3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide (CID 42885719) is 3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide.
What is the SMILES notation for 3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide?
The canonical SMILES for 3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide is CC(=O)NC(CC(=O)NCCc1nc2ccccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide?
The InChIKey is OTZKURFZALIVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-13(25)23-17(14-6-8-15(21)9-7-14)12-19(26)22-11-10-20-24-16-4-2-3-5-18(16)27-20/h2-9,17H,10-12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide?
3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide has a molecular weight of 401.92 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-chlorophenyl)propanamide is sourced from PubChem (CID 42885719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).