N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide

C22H20FN5OS — CID 118025684

IUPACN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)c1ccccc1-n1cccn1
InChIInChI=1S/C22H20FN5OS/c23-14-9-10-18-20(13-14)30-22(27-18)26-17-7-3-6-16(17)25-21(29)15-5-1-2-8-19(15)28-12-4-11-24-28/h1-2,4-5,8-13,16-17H,3,6-7H2,(H,25,29)(H,26,27)/t16-,17-/m0/s1
InChIKeyIJDOZFOBWAKVFH-IRXDYDNUSA-N
MW421.50 g/mol
LogP4.38
Rot. Bonds5

About N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide

N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide (PubChem CID 118025684) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide
PubChem CID118025684
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC NameN-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)c1ccccc1-n1cccn1
InChIInChI=1S/C22H20FN5OS/c23-14-9-10-18-20(13-14)30-22(27-18)26-17-7-3-6-16(17)25-21(29)15-5-1-2-8-19(15)28-12-4-11-24-28/h1-2,4-5,8-13,16-17H,3,6-7H2,(H,25,29)(H,26,27)/t16-,17-/m0/s1
InChIKeyIJDOZFOBWAKVFH-IRXDYDNUSA-N
XLogP4.38
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide 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-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide?
The IUPAC name of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide (CID 118025684) is N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide is O=C(N[C@H]1CCC[C@@H]1Nc1nc2ccc(F)cc2s1)c1ccccc1-n1cccn1.
What is the InChIKey of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide?
The InChIKey is IJDOZFOBWAKVFH-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H20FN5OS/c23-14-9-10-18-20(13-14)30-22(27-18)26-17-7-3-6-16(17)25-21(29)15-5-1-2-8-19(15)28-12-4-11-24-28/h1-2,4-5,8-13,16-17H,3,6-7H2,(H,25,29)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide?
N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide has a molecular weight of 421.50 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-pyrazol-1-ylbenzamide is sourced from PubChem (CID 118025684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).