4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide

C19H21BrN4O2S2 — CID 166365423

IUPAC4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)CC(CN)c3ccc(Br)s3)cc2s1
InChIInChI=1S/C19H21BrN4O2S2/c1-2-3-17(25)24-19-23-13-5-4-12(9-15(13)28-19)22-18(26)8-11(10-21)14-6-7-16(20)27-14/h4-7,9,11H,2-3,8,10,21H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyIACGOEBQMAZOJW-UHFFFAOYSA-N
MW481.44 g/mol
LogP4.93
Rot. Bonds8

About 4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide

4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide (PubChem CID 166365423) has the molecular formula C19H21BrN4O2S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide.

Molecular Properties

Compound Name4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide
PubChem CID166365423
Molecular FormulaC19H21BrN4O2S2
Molecular Weight481.44 g/mol
Exact Mass480.03
IUPAC Name4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)CC(CN)c3ccc(Br)s3)cc2s1
InChIInChI=1S/C19H21BrN4O2S2/c1-2-3-17(25)24-19-23-13-5-4-12(9-15(13)28-19)22-18(26)8-11(10-21)14-6-7-16(20)27-14/h4-7,9,11H,2-3,8,10,21H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyIACGOEBQMAZOJW-UHFFFAOYSA-N
XLogP4.93
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide with MolForge

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Related Compounds

N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
CID 141458638
4-amino-3-(5-bromothiophen-2-yl)-N-(1H-indazol-6-yl)butanamide
CID 166329289
4-amino-3-(5-bromothiophen-2-yl)-N-(4-pyridin-4-yloxyphenyl)butanamide
CID 166365290
N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289861
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]butanamide
CID 50882149
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 3160184
N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22778343
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-methylbenzamide
CID 19629659
3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
CID 23100746
N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22776248

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide?
The IUPAC name of 4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide (CID 166365423) is 4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide.
What is the SMILES notation for 4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide?
The canonical SMILES for 4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide is CCCC(=O)Nc1nc2ccc(NC(=O)CC(CN)c3ccc(Br)s3)cc2s1.
What is the InChIKey of 4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide?
The InChIKey is IACGOEBQMAZOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2S2/c1-2-3-17(25)24-19-23-13-5-4-12(9-15(13)28-19)22-18(26)8-11(10-21)14-6-7-16(20)27-14/h4-7,9,11H,2-3,8,10,21H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide?
4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide has a molecular weight of 481.44 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide is sourced from PubChem (CID 166365423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).