2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide

C18H23F3N4O3S — CID 122624911

IUPAC2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide
SMILESCC(C)CC(N)C(=O)NCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C18H23F3N4O3S/c1-10(2)8-12(22)16(27)23-7-3-4-15(26)25-17-24-13-6-5-11(9-14(13)29-17)28-18(19,20)21/h5-6,9-10,12H,3-4,7-8,22H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyWZGIRLSXZSLASC-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.40
Rot. Bonds9

About 2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide

2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide (PubChem CID 122624911) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide
PubChem CID122624911
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Name2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide
SMILESCC(C)CC(N)C(=O)NCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C18H23F3N4O3S/c1-10(2)8-12(22)16(27)23-7-3-4-15(26)25-17-24-13-6-5-11(9-14(13)29-17)28-18(19,20)21/h5-6,9-10,12H,3-4,7-8,22H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyWZGIRLSXZSLASC-UHFFFAOYSA-N
XLogP3.40
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl] carbamate
CID 122625133
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
2-(methylamino)-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122624882
(2R)-2-amino-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625092
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122625128
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-[acetyl(propan-2-yl)amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 175748161
2-(2-aminopropanoylamino)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625153

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide?
The IUPAC name of 2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide (CID 122624911) is 2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide.
What is the SMILES notation for 2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide?
The canonical SMILES for 2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide is CC(C)CC(N)C(=O)NCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide?
The InChIKey is WZGIRLSXZSLASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3S/c1-10(2)8-12(22)16(27)23-7-3-4-15(26)25-17-24-13-6-5-11(9-14(13)29-17)28-18(19,20)21/h5-6,9-10,12H,3-4,7-8,22H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide?
2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide has a molecular weight of 432.47 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-[4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]butyl]pentanamide is sourced from PubChem (CID 122624911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).