(2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide

C14H12ClFN4O2 — CID 169093956

IUPAC(2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
SMILESN#CC1(NC(=O)[C@@H](N)Cc2nc3cc(F)cc(Cl)c3o2)CC1
InChIInChI=1S/C14H12ClFN4O2/c15-8-3-7(16)4-10-12(8)22-11(19-10)5-9(18)13(21)20-14(6-17)1-2-14/h3-4,9H,1-2,5,18H2,(H,20,21)/t9-/m0/s1
InChIKeyQCBZCCZRNDJQTR-VIFPVBQESA-N
MW322.73 g/mol
LogP1.66
Rot. Bonds4

About (2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide

(2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide (PubChem CID 169093956) has the molecular formula C14H12ClFN4O2 and a molecular weight of 322.73 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
PubChem CID169093956
Molecular FormulaC14H12ClFN4O2
Molecular Weight322.73 g/mol
Exact Mass322.06
IUPAC Name(2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
SMILESN#CC1(NC(=O)[C@@H](N)Cc2nc3cc(F)cc(Cl)c3o2)CC1
InChIInChI=1S/C14H12ClFN4O2/c15-8-3-7(16)4-10-12(8)22-11(19-10)5-9(18)13(21)20-14(6-17)1-2-14/h3-4,9H,1-2,5,18H2,(H,20,21)/t9-/m0/s1
InChIKeyQCBZCCZRNDJQTR-VIFPVBQESA-N
XLogP1.66
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2(1H)-Pyridinone, 3-(((7-chloro-2-benzoxazolyl)methyl)amino)-5-ethyl-6-methyl-
CID 454407
3-[(7-chloro-4-fluoro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
CID 454412
2-(7-Chloro-1,3-benzoxazol-2-yl)ethanamine
CID 25219164
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-3-(6-fluoro-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]benzamide
CID 170452464
3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide
CID 170452484
3-tert-butyl-N-[(2S)-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-(oxetan-3-yl)pyrazole-5-carboxamide
CID 170452485
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
CID 170651454
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
CID 170651457
N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-chlorobenzamide
CID 170452461
3-chloro-N-[(2S)-3-(7-chloro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]benzamide
CID 170452465
3-chloro-N-[(2S)-3-(5-chloro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]benzamide
CID 170452467
3-tert-butyl-N-[(2S)-3-(7-chloro-1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropylpyrazole-5-carboxamide
CID 170452483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide (CID 169093956) is (2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide is N#CC1(NC(=O)[C@@H](N)Cc2nc3cc(F)cc(Cl)c3o2)CC1.
What is the InChIKey of (2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
The InChIKey is QCBZCCZRNDJQTR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12ClFN4O2/c15-8-3-7(16)4-10-12(8)22-11(19-10)5-9(18)13(21)20-14(6-17)1-2-14/h3-4,9H,1-2,5,18H2,(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
(2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide has a molecular weight of 322.73 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide is sourced from PubChem (CID 169093956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).