N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide

C20H21N3O4S — CID 3160184

IUPACN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2s1
InChIInChI=1S/C20H21N3O4S/c1-4-5-18(24)23-20-22-16-7-6-13(10-17(16)28-20)21-19(25)12-8-14(26-2)11-15(9-12)27-3/h6-11H,4-5H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyFZJHJFUSFKULIE-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.30
Rot. Bonds7

About N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide

N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide (PubChem CID 3160184) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
PubChem CID3160184
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2s1
InChIInChI=1S/C20H21N3O4S/c1-4-5-18(24)23-20-22-16-7-6-13(10-17(16)28-20)21-19(25)12-8-14(26-2)11-15(9-12)27-3/h6-11H,4-5H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyFZJHJFUSFKULIE-UHFFFAOYSA-N
XLogP4.30
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 2332353
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide
CID 22778881
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-methylbenzamide
CID 19629659
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5213672
3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
CID 23100746
N-(2-acetamido-1,3-benzothiazol-6-yl)-3,4,5-trimethoxybenzamide
CID 1120822
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
CID 22779775
3,5-dimethoxy-N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291148
4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5104279

Frequently Asked Questions

What is the IUPAC name of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide (CID 3160184) is N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide is CCCC(=O)Nc1nc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2s1.
What is the InChIKey of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide?
The InChIKey is FZJHJFUSFKULIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-5-18(24)23-20-22-16-7-6-13(10-17(16)28-20)21-19(25)12-8-14(26-2)11-15(9-12)27-3/h6-11H,4-5H2,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide?
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide has a molecular weight of 399.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 3160184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).