N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C24H26ClN5O4 — CID 71453669

IUPACN-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCC(=O)Nc1c(C)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)cc1Cl
InChIInChI=1S/C24H26ClN5O4/c1-5-19(31)28-21-13(2)10-15(11-18(21)25)12-27-24(26)29-23(32)20-14(3)34-30-22(20)16-6-8-17(33-4)9-7-16/h6-11H,5,12H2,1-4H3,(H,28,31)(H3,26,27,29,32)
InChIKeyCSOJVPCWKCFAKG-UHFFFAOYSA-N
MW483.96 g/mol
LogP4.21
Rot. Bonds7

About N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71453669) has the molecular formula C24H26ClN5O4 and a molecular weight of 483.96 g/mol. Its IUPAC name is N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID71453669
Molecular FormulaC24H26ClN5O4
Molecular Weight483.96 g/mol
Exact Mass483.17
IUPAC NameN-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCC(=O)Nc1c(C)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)cc1Cl
InChIInChI=1S/C24H26ClN5O4/c1-5-19(31)28-21-13(2)10-15(11-18(21)25)12-27-24(26)29-23(32)20-14(3)34-30-22(20)16-6-8-17(33-4)9-7-16/h6-11H,5,12H2,1-4H3,(H,28,31)(H3,26,27,29,32)
InChIKeyCSOJVPCWKCFAKG-UHFFFAOYSA-N
XLogP4.21
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 71453669) is N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is CCC(=O)Nc1c(C)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)cc1Cl.
What is the InChIKey of N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is CSOJVPCWKCFAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O4/c1-5-19(31)28-21-13(2)10-15(11-18(21)25)12-27-24(26)29-23(32)20-14(3)34-30-22(20)16-6-8-17(33-4)9-7-16/h6-11H,5,12H2,1-4H3,(H,28,31)(H3,26,27,29,32).
What are the key properties of N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 483.96 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[3-chloro-5-methyl-4-(propanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71453669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).