N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide

C21H19ClN6OS — CID 122438685

IUPACN-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(Cl)cc2s1)c1ccccc1-n1nccn1
InChIInChI=1S/C21H19ClN6OS/c22-13-8-9-17-19(12-13)30-21(27-17)26-16-6-3-5-15(16)25-20(29)14-4-1-2-7-18(14)28-23-10-11-24-28/h1-2,4,7-12,15-16H,3,5-6H2,(H,25,29)(H,26,27)/t15-,16-/m0/s1
InChIKeyPCFLJOMEOCZUJL-HOTGVXAUSA-N
MW438.94 g/mol
LogP4.29
Rot. Bonds5

About N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide

N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide (PubChem CID 122438685) has the molecular formula C21H19ClN6OS and a molecular weight of 438.94 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
PubChem CID122438685
Molecular FormulaC21H19ClN6OS
Molecular Weight438.94 g/mol
Exact Mass438.10
IUPAC NameN-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(Cl)cc2s1)c1ccccc1-n1nccn1
InChIInChI=1S/C21H19ClN6OS/c22-13-8-9-17-19(12-13)30-21(27-17)26-16-6-3-5-15(16)25-20(29)14-4-1-2-7-18(14)28-23-10-11-24-28/h1-2,4,7-12,15-16H,3,5-6H2,(H,25,29)(H,26,27)/t15-,16-/m0/s1
InChIKeyPCFLJOMEOCZUJL-HOTGVXAUSA-N
XLogP4.29
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide (CID 122438685) is N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide is O=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(Cl)cc2s1)c1ccccc1-n1nccn1.
What is the InChIKey of N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The InChIKey is PCFLJOMEOCZUJL-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H19ClN6OS/c22-13-8-9-17-19(12-13)30-21(27-17)26-16-6-3-5-15(16)25-20(29)14-4-1-2-7-18(14)28-23-10-11-24-28/h1-2,4,7-12,15-16H,3,5-6H2,(H,25,29)(H,26,27)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide has a molecular weight of 438.94 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 122438685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).