N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide

C21H24N2OS — CID 24543254

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)NCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N2OS/c1-21(2,3)16-11-8-15(9-12-16)10-13-19(24)22-14-20-23-17-6-4-5-7-18(17)25-20/h4-9,11-12H,10,13-14H2,1-3H3,(H,22,24)
InChIKeyQNRMFVIUZZGMBH-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.84
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide

N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide (PubChem CID 24543254) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
PubChem CID24543254
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
SMILESCC(C)(C)c1ccc(CCC(=O)NCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N2OS/c1-21(2,3)16-11-8-15(9-12-16)10-13-19(24)22-14-20-23-17-6-4-5-7-18(17)25-20/h4-9,11-12H,10,13-14H2,1-3H3,(H,22,24)
InChIKeyQNRMFVIUZZGMBH-UHFFFAOYSA-N
XLogP4.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
N-[4-(1,3-benzothiazol-2-ylmethylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 38285048
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)acetamide
CID 103601969
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
N-(1,3-benzothiazol-2-ylmethyl)-3-cyclohexylpropanamide
CID 43003046
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide (CID 24543254) is N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide is CC(C)(C)c1ccc(CCC(=O)NCc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide?
The InChIKey is QNRMFVIUZZGMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-21(2,3)16-11-8-15(9-12-16)10-13-19(24)22-14-20-23-17-6-4-5-7-18(17)25-20/h4-9,11-12H,10,13-14H2,1-3H3,(H,22,24).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide has a molecular weight of 352.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide is sourced from PubChem (CID 24543254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).