1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid

C21H24F2N4O6 — CID 145026601

IUPAC1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid
SMILESNCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCNCC1C(=O)O
InChIInChI=1S/C21H24F2N4O6/c22-21(23)33-14-4-3-12(7-15(14)31-10-11-1-2-11)18-26-17(16(8-24)32-18)19(28)27-6-5-25-9-13(27)20(29)30/h3-4,7,11,13,21,25H,1-2,5-6,8-10,24H2,(H,29,30)
InChIKeyIGGHKAZYYKDAKY-UHFFFAOYSA-N
MW466.44 g/mol
LogP1.69
Rot. Bonds9

About 1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid

1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid (PubChem CID 145026601) has the molecular formula C21H24F2N4O6 and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid
PubChem CID145026601
Molecular FormulaC21H24F2N4O6
Molecular Weight466.44 g/mol
Exact Mass466.17
IUPAC Name1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid
SMILESNCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCNCC1C(=O)O
InChIInChI=1S/C21H24F2N4O6/c22-21(23)33-14-4-3-12(7-15(14)31-10-11-1-2-11)18-26-17(16(8-24)32-18)19(28)27-6-5-25-9-13(27)20(29)30/h3-4,7,11,13,21,25H,1-2,5-6,8-10,24H2,(H,29,30)
InChIKeyIGGHKAZYYKDAKY-UHFFFAOYSA-N
XLogP1.69
TPSA140.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxamide
CID 118934931
2-[[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 145026605
4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2,6-dione
CID 145026638
4-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazin-2-one;ethane
CID 145026428
[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(methoxymethyl)-2-methylpiperazin-1-yl]methanone
CID 145026476
[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-(4-cyclopropylsulfanylpiperazin-1-yl)methanone
CID 145026508
[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-[(dimethylamino)methyl]piperazin-1-yl]methanone
CID 145026483
5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 144949461
[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 145026580
ethane;methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]carbamate
CID 145026552
methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate
CID 145026537
4-[5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid;dihydrochloride
CID 174786971

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid (CID 145026601) is 1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid is NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)N1CCNCC1C(=O)O.
What is the InChIKey of 1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid?
The InChIKey is IGGHKAZYYKDAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O6/c22-21(23)33-14-4-3-12(7-15(14)31-10-11-1-2-11)18-26-17(16(8-24)32-18)19(28)27-6-5-25-9-13(27)20(29)30/h3-4,7,11,13,21,25H,1-2,5-6,8-10,24H2,(H,29,30).
What are the key properties of 1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid?
1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid has a molecular weight of 466.44 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 145026601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).