5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

About 5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide

5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 174981378) has the molecular formula C29H32F4N4O5 and a molecular weight of 592.59 g/mol. Its IUPAC name is 5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID	174981378
Molecular Formula	C29H32F4N4O5
Molecular Weight	592.59 g/mol
Exact Mass	592.23
IUPAC Name	5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILES	CC(N)c1oc(-c2ccc(OC(F)F)c(OCCCCC(=O)NCC3CC3)c2)nc1C(=O)NCc1ccc(F)cc1F
InChI	InChI=1S/C29H32F4N4O5/c1-16(34)26-25(27(39)36-15-19-7-9-20(30)13-21(19)31)37-28(42-26)18-8-10-22(41-29(32)33)23(12-18)40-11-3-2-4-24(38)35-14-17-5-6-17/h7-10,12-13,16-17,29H,2-6,11,14-15,34H2,1H3,(H,35,38)(H,36,39)
InChIKey	ABMVGQQOPLEWCQ-UHFFFAOYSA-N
XLogP	5.25
TPSA	128.71 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide (CID 174981378) is 5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is CC(N)c1oc(-c2ccc(OC(F)F)c(OCCCCC(=O)NCC3CC3)c2)nc1C(=O)NCc1ccc(F)cc1F.

What is the InChIKey of 5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is ABMVGQQOPLEWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O5/c1-16(34)26-25(27(39)36-15-19-7-9-20(30)13-21(19)31)37-28(42-26)18-8-10-22(41-29(32)33)23(12-18)40-11-3-2-4-24(38)35-14-17-5-6-17/h7-10,12-13,16-17,29H,2-6,11,14-15,34H2,1H3,(H,35,38)(H,36,39).

What are the key properties of 5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 592.59 g/mol, XLogP of 5.25, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-aminoethyl)-2-[3-[5-(cyclopropylmethylamino)-5-oxopentoxy]-4-(difluoromethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 174981378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).