N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide

C22H25N3O2S — CID 46289626

IUPACN-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1nc2ccc(CCC(=O)NCc3ccc(CC)cc3)cc2s1
InChIInChI=1S/C22H25N3O2S/c1-3-15-5-7-17(8-6-15)14-23-21(27)12-10-16-9-11-18-19(13-16)28-22(24-18)25-20(26)4-2/h5-9,11,13H,3-4,10,12,14H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyJJBLONIVEQMFQT-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.46
Rot. Bonds8

About N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide

N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide (PubChem CID 46289626) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
PubChem CID46289626
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1nc2ccc(CCC(=O)NCc3ccc(CC)cc3)cc2s1
InChIInChI=1S/C22H25N3O2S/c1-3-15-5-7-17(8-6-15)14-23-21(27)12-10-16-9-11-18-19(13-16)28-22(24-18)25-20(26)4-2/h5-9,11,13H,3-4,10,12,14H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyJJBLONIVEQMFQT-UHFFFAOYSA-N
XLogP4.46
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylbutyl)-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289588
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide
CID 46289443
N-[6-[3-[(4-ethoxyphenyl)methylamino]-3-oxopropyl]-1,3-benzothiazol-2-yl]-2-methylpropanamide
CID 46289562
2-[2-(propanoylamino)-1,3-benzothiazol-6-yl]acetic acid
CID 29247510
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)propanamide
CID 55769442
N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289608
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
N-(6-butyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 5162221
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773
N-[6-[2-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289872
N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289504

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide (CID 46289626) is N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide is CCC(=O)Nc1nc2ccc(CCC(=O)NCc3ccc(CC)cc3)cc2s1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is JJBLONIVEQMFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-3-15-5-7-17(8-6-15)14-23-21(27)12-10-16-9-11-18-19(13-16)28-22(24-18)25-20(26)4-2/h5-9,11,13H,3-4,10,12,14H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide?
N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 46289626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).