2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide

C14H13ClN4O2 — CID 174200395

IUPAC2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
SMILESN#CC1(NC(=O)C(N)Cc2nc3c(Cl)cccc3o2)CC1
InChIInChI=1S/C14H13ClN4O2/c15-8-2-1-3-10-12(8)18-11(21-10)6-9(17)13(20)19-14(7-16)4-5-14/h1-3,9H,4-6,17H2,(H,19,20)
InChIKeyDSSGQSNRWJIRLY-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.52
Rot. Bonds4

About 2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide

2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide (PubChem CID 174200395) has the molecular formula C14H13ClN4O2 and a molecular weight of 304.74 g/mol. Its IUPAC name is 2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide.

Molecular Properties

Compound Name2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
PubChem CID174200395
Molecular FormulaC14H13ClN4O2
Molecular Weight304.74 g/mol
Exact Mass304.07
IUPAC Name2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
SMILESN#CC1(NC(=O)C(N)Cc2nc3c(Cl)cccc3o2)CC1
InChIInChI=1S/C14H13ClN4O2/c15-8-2-1-3-10-12(8)18-11(21-10)6-9(17)13(20)19-14(7-16)4-5-14/h1-3,9H,4-6,17H2,(H,19,20)
InChIKeyDSSGQSNRWJIRLY-UHFFFAOYSA-N
XLogP1.52
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(7-cyano-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
CID 175454978
2-amino-N-(1-cyanocyclopropyl)-3-(5,6-difluoro-1,3-benzoxazol-2-yl)propanamide
CID 174199882
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
CID 170452486
N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide
CID 119040523
(Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide
CID 177369810
1-[(2S,4S)-5-bromo-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 170557652
tert-butyl N-[3-(3-chloro-4-hydroxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 123859125
2-[(2-chlorophenyl)methyl-methylamino]-N-(1-cyanocyclohexyl)propanamide
CID 18078808
1-amino-N-[2-(4-methyl-1,3-benzoxazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 119805023
2-(2-amino-6-chlorophenyl)sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 43304615
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193924
3-(2-chlorophenyl)-N-[3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1H-pyrazole-5-carboxamide
CID 129164755

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
The IUPAC name of 2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide (CID 174200395) is 2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide.
What is the SMILES notation for 2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
The canonical SMILES for 2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide is N#CC1(NC(=O)C(N)Cc2nc3c(Cl)cccc3o2)CC1.
What is the InChIKey of 2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
The InChIKey is DSSGQSNRWJIRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2/c15-8-2-1-3-10-12(8)18-11(21-10)6-9(17)13(20)19-14(7-16)4-5-14/h1-3,9H,4-6,17H2,(H,19,20).
What are the key properties of 2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide?
2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide has a molecular weight of 304.74 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide is sourced from PubChem (CID 174200395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).