N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C22H25N3O4S — CID 55338964

IUPACN-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCc2nc3ccccc3s2)C(C)C)c1
InChIInChI=1S/C22H25N3O4S/c1-13(2)20(25-21(26)14-9-15(28-3)11-16(10-14)29-4)22(27)23-12-19-24-17-7-5-6-8-18(17)30-19/h5-11,13,20H,12H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyPMCWGBGQMXWHAI-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.38
Rot. Bonds8

About N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 55338964) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID55338964
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCc2nc3ccccc3s2)C(C)C)c1
InChIInChI=1S/C22H25N3O4S/c1-13(2)20(25-21(26)14-9-15(28-3)11-16(10-14)29-4)22(27)23-12-19-24-17-7-5-6-8-18(17)30-19/h5-11,13,20H,12H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyPMCWGBGQMXWHAI-UHFFFAOYSA-N
XLogP3.38
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51510328
N-[(2S)-1-[2-[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 41105726
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]benzamide
CID 40648709
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2093956
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 2479098
N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2464302
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
3,5-dimethoxy-N-[3-methyl-1-oxo-1-[(2-pyrrolidin-1-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55980810

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 55338964) is N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(C(=O)NCc2nc3ccccc3s2)C(C)C)c1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is PMCWGBGQMXWHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-13(2)20(25-21(26)14-9-15(28-3)11-16(10-14)29-4)22(27)23-12-19-24-17-7-5-6-8-18(17)30-19/h5-11,13,20H,12H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 427.53 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 55338964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).