4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide

C19H21N3O2S — CID 120587004

IUPAC4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
SMILESCOC(CN)CC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H21N3O2S/c1-24-15(12-20)11-18(23)21-14-8-6-13(7-9-14)10-19-22-16-4-2-3-5-17(16)25-19/h2-9,15H,10-12,20H2,1H3,(H,21,23)
InChIKeyJCXQZRRWNJBYFR-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.19
Rot. Bonds7

About 4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide

4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide (PubChem CID 120587004) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide.

Molecular Properties

Compound Name4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
PubChem CID120587004
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
SMILESCOC(CN)CC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H21N3O2S/c1-24-15(12-20)11-18(23)21-14-8-6-13(7-9-14)10-19-22-16-4-2-3-5-17(16)25-19/h2-9,15H,10-12,20H2,1H3,(H,21,23)
InChIKeyJCXQZRRWNJBYFR-UHFFFAOYSA-N
XLogP3.19
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(carbamoylamino)pentanamide
CID 36556620
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 60527045
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 112794952
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 22829849
4-amino-N-(4-hydroxyphenyl)-3-methoxybutanamide
CID 103154769
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 86577333
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
N-[4-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-4-oxobutyl]benzamide
CID 39777158

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide?
The IUPAC name of 4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide (CID 120587004) is 4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide.
What is the SMILES notation for 4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide?
The canonical SMILES for 4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide is COC(CN)CC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide?
The InChIKey is JCXQZRRWNJBYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-24-15(12-20)11-18(23)21-14-8-6-13(7-9-14)10-19-22-16-4-2-3-5-17(16)25-19/h2-9,15H,10-12,20H2,1H3,(H,21,23).
What are the key properties of 4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide?
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide has a molecular weight of 355.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide is sourced from PubChem (CID 120587004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).