5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide

C23H23F2N3O4 — CID 144949461

IUPAC5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESNCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H23F2N3O4/c24-23(25)32-17-9-8-16(10-18(17)30-13-15-6-7-15)22-28-20(19(11-26)31-22)21(29)27-12-14-4-2-1-3-5-14/h1-5,8-10,15,23H,6-7,11-13,26H2,(H,27,29)
InChIKeyFXXNREZJAACLGT-UHFFFAOYSA-N
MW443.45 g/mol
LogP4.12
Rot. Bonds10

About 5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide

5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 144949461) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is 5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID144949461
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Name5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESNCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H23F2N3O4/c24-23(25)32-17-9-8-16(10-18(17)30-13-15-6-7-15)22-28-20(19(11-26)31-22)21(29)27-12-14-4-2-1-3-5-14/h1-5,8-10,15,23H,6-7,11-13,26H2,(H,27,29)
InChIKeyFXXNREZJAACLGT-UHFFFAOYSA-N
XLogP4.12
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-N-(1-benzofuran-3-ylmethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide;ethane
CID 144949421
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475903
5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[2-(2,4-difluorophenyl)ethyl]-1,3-oxazole-4-carboxamide;ethane
CID 144949503
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-dichlorophenyl)methyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 174981696
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(3,5-dichloro-4-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
CID 174982948
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
5-[(1S)-1-aminoethyl]-N-(cyclopropylmethoxy)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
CID 141463914
5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 174981278
[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 145026580
1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,6-dichlorophenyl)methylcarbamoyl]-1,3-oxazol-5-yl]ethyl carbamate
CID 174981442
[(1S)-1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-(pyridin-3-ylmethylcarbamoyl)-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
CID 174982835

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (CID 144949461) is 5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is NCc1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1ccccc1.
What is the InChIKey of 5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FXXNREZJAACLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c24-23(25)32-17-9-8-16(10-18(17)30-13-15-6-7-15)22-28-20(19(11-26)31-22)21(29)27-12-14-4-2-1-3-5-14/h1-5,8-10,15,23H,6-7,11-13,26H2,(H,27,29).
What are the key properties of 5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-benzyl-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 144949461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).