3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide

C21H16ClFN4O3 — CID 170452464

IUPAC3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3ccc(F)cc3o2)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H16ClFN4O3/c22-13-3-1-2-12(8-13)19(28)26-16(20(29)27-21(11-24)6-7-21)10-18-25-15-5-4-14(23)9-17(15)30-18/h1-5,8-9,16H,6-7,10H2,(H,26,28)(H,27,29)/t16-/m0/s1
InChIKeyPKOMTORMSLCMNG-INIZCTEOSA-N
MW426.84 g/mol
LogP3.13
Rot. Bonds6

About 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide

3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 170452464) has the molecular formula C21H16ClFN4O3 and a molecular weight of 426.84 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide
PubChem CID170452464
Molecular FormulaC21H16ClFN4O3
Molecular Weight426.84 g/mol
Exact Mass426.09
IUPAC Name3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3ccc(F)cc3o2)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H16ClFN4O3/c22-13-3-1-2-12(8-13)19(28)26-16(20(29)27-21(11-24)6-7-21)10-18-25-15-5-4-14(23)9-17(15)30-18/h1-5,8-9,16H,6-7,10H2,(H,26,28)(H,27,29)/t16-/m0/s1
InChIKeyPKOMTORMSLCMNG-INIZCTEOSA-N
XLogP3.13
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-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 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide (CID 170452464) is 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide is N#CC1(NC(=O)[C@H](Cc2nc3ccc(F)cc3o2)NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is PKOMTORMSLCMNG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16ClFN4O3/c22-13-3-1-2-12(8-13)19(28)26-16(20(29)27-21(11-24)6-7-21)10-18-25-15-5-4-14(23)9-17(15)30-18/h1-5,8-9,16H,6-7,10H2,(H,26,28)(H,27,29)/t16-/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide?
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 426.84 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 170452464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).