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

C25H27ClN4O3 — CID 71453668

IUPACN-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCC/C=C/c1cc(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)c1
InChIInChI=1S/C25H27ClN4O3/c1-4-5-6-7-17-12-18(14-20(26)13-17)15-28-25(27)29-24(31)22-16(2)33-30-23(22)19-8-10-21(32-3)11-9-19/h6-14H,4-5,15H2,1-3H3,(H3,27,28,29,31)/b7-6+
InChIKeyYWVFIVQUKZRYLO-VOTSOKGWSA-N
MW466.97 g/mol
LogP5.37
Rot. Bonds8

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

N-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71453668) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID71453668
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC NameN-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCC/C=C/c1cc(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)c1
InChIInChI=1S/C25H27ClN4O3/c1-4-5-6-7-17-12-18(14-20(26)13-17)15-28-25(27)29-24(31)22-16(2)33-30-23(22)19-8-10-21(32-3)11-9-19/h6-14H,4-5,15H2,1-3H3,(H3,27,28,29,31)/b7-6+
InChIKeyYWVFIVQUKZRYLO-VOTSOKGWSA-N
XLogP5.37
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 71453668) is N-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is CCC/C=C/c1cc(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)c1.
What is the InChIKey of N-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is YWVFIVQUKZRYLO-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-4-5-6-7-17-12-18(14-20(26)13-17)15-28-25(27)29-24(31)22-16(2)33-30-23(22)19-8-10-21(32-3)11-9-19/h6-14H,4-5,15H2,1-3H3,(H3,27,28,29,31)/b7-6+.
What are the key properties of N-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[3-chloro-5-[(E)-pent-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71453668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).