N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide

C21H17ClN4O3 — CID 170452461

IUPACN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3ccccc3o2)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H17ClN4O3/c22-14-5-3-4-13(10-14)19(27)25-16(20(28)26-21(12-23)8-9-21)11-18-24-15-6-1-2-7-17(15)29-18/h1-7,10,16H,8-9,11H2,(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyUYPNMSGLKUSDLC-INIZCTEOSA-N
MW408.85 g/mol
LogP2.99
Rot. Bonds6

About N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide

N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide (PubChem CID 170452461) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide
PubChem CID170452461
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC NameN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide
SMILESN#CC1(NC(=O)[C@H](Cc2nc3ccccc3o2)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H17ClN4O3/c22-14-5-3-4-13(10-14)19(27)25-16(20(28)26-21(12-23)8-9-21)11-18-24-15-6-1-2-7-17(15)29-18/h1-7,10,16H,8-9,11H2,(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyUYPNMSGLKUSDLC-INIZCTEOSA-N
XLogP2.99
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2E)-2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 5900342
1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-{2-[ethyl(phenyl)amino]ethyl}piperidine-4-carboxamide
CID 3241992
N-[4-Chloro-3-(5-chloro-benzooxazol-2-yl)-phenyl]-2-cyano-acetamide
CID 10154645
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-4-carboxamide
CID 44452936
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(3-chlorophenyl)acetamide
CID 153526172
[2-(3,5-Dichlorophenyl)-1,3-benzoxazol-6-yl]-piperazin-1-ylmethanone
CID 156813986
2-(3-Chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
4-Benzoxazol-2-ylpiperidyl 4-chlorophenyl ketone
CID 16015175
(2E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 16015199
4-Benzoxazol-2-ylpiperidyl 3-chlorophenyl ketone
CID 16015238
N-[(2-chlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 16029814
2-Benzyl-N-{3-[4-(3-chlorophenyl)piperazin-1-YL]propyl}-1,3-benzoxazole-6-carboxamide
CID 16029832

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide?
The IUPAC name of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide (CID 170452461) is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide.
What is the SMILES notation for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide?
The canonical SMILES for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide is N#CC1(NC(=O)[C@H](Cc2nc3ccccc3o2)NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide?
The InChIKey is UYPNMSGLKUSDLC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c22-14-5-3-4-13(10-14)19(27)25-16(20(28)26-21(12-23)8-9-21)11-18-24-15-6-1-2-7-17(15)29-18/h1-7,10,16H,8-9,11H2,(H,25,27)(H,26,28)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide?
N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide has a molecular weight of 408.85 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide is sourced from PubChem (CID 170452461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).