4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide

C23H24F3N5O2S — CID 122625128

IUPAC4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESN[C@H](CNCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H24F3N5O2S/c24-23(25,26)33-16-7-8-19-20(11-16)34-22(30-19)31-21(32)6-3-9-28-13-15(27)10-14-12-29-18-5-2-1-4-17(14)18/h1-2,4-5,7-8,11-12,15,28-29H,3,6,9-10,13,27H2,(H,30,31,32)/t15-/m0/s1
InChIKeyFHQCYESKELXECJ-HNNXBMFYSA-N
MW491.54 g/mol
LogP4.55
Rot. Bonds10

About 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide

4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide (PubChem CID 122625128) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
PubChem CID122625128
Molecular FormulaC23H24F3N5O2S
Molecular Weight491.54 g/mol
Exact Mass491.16
IUPAC Name4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
SMILESN[C@H](CNCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H24F3N5O2S/c24-23(25,26)33-16-7-8-19-20(11-16)34-22(30-19)31-21(32)6-3-9-28-13-15(27)10-14-12-29-18-5-2-1-4-17(14)18/h1-2,4-5,7-8,11-12,15,28-29H,3,6,9-10,13,27H2,(H,30,31,32)/t15-/m0/s1
InChIKeyFHQCYESKELXECJ-HNNXBMFYSA-N
XLogP4.55
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide 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
3-(1H-indol-3-yl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)propanamide
CID 7948398
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(1H-indol-3-yl)butanamide
CID 20968977
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 30371053
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
2-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]propanamide
CID 122625103
tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 2876512
N-(6-methoxy-1,3-benzothiazol-2-yl)-1H-indole-3-carboxamide
CID 43952217
2-pyrrolidin-2-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119696765
2-[(2-amino-3-phenylpropanoyl)amino]-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 122625076

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide (CID 122625128) is 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide is N[C@H](CNCCCC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is FHQCYESKELXECJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c24-23(25,26)33-16-7-8-19-20(11-16)34-22(30-19)31-21(32)6-3-9-28-13-15(27)10-14-12-29-18-5-2-1-4-17(14)18/h1-2,4-5,7-8,11-12,15,28-29H,3,6,9-10,13,27H2,(H,30,31,32)/t15-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide?
4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 491.54 g/mol, XLogP of 4.55, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-(1H-indol-3-yl)propyl]amino]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 122625128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).