N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide

C31H33ClN6O6 — CID 163523973

IUPACN-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCOc1ccccc1C1=NOC(C)C1C(=O)NCCNc1cc(NC(=O)c2ccc(N3CCCC3)cc2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C31H33ClN6O6/c1-19-28(29(36-44-19)22-7-3-4-8-27(22)43-2)31(40)34-14-13-33-24-18-25(26(38(41)42)17-23(24)32)35-30(39)20-9-11-21(12-10-20)37-15-5-6-16-37/h3-4,7-12,17-19,28,33H,5-6,13-16H2,1-2H3,(H,34,40)(H,35,39)
InChIKeyDNDQPLOEPKBULA-UHFFFAOYSA-N
MW621.09 g/mol
LogP5.08
Rot. Bonds11

About N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide

N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide (PubChem CID 163523973) has the molecular formula C31H33ClN6O6 and a molecular weight of 621.09 g/mol. Its IUPAC name is N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
PubChem CID163523973
Molecular FormulaC31H33ClN6O6
Molecular Weight621.09 g/mol
Exact Mass620.22
IUPAC NameN-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCOc1ccccc1C1=NOC(C)C1C(=O)NCCNc1cc(NC(=O)c2ccc(N3CCCC3)cc2)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C31H33ClN6O6/c1-19-28(29(36-44-19)22-7-3-4-8-27(22)43-2)31(40)34-14-13-33-24-18-25(26(38(41)42)17-23(24)32)35-30(39)20-9-11-21(12-10-20)37-15-5-6-16-37/h3-4,7-12,17-19,28,33H,5-6,13-16H2,1-2H3,(H,34,40)(H,35,39)
InChIKeyDNDQPLOEPKBULA-UHFFFAOYSA-N
XLogP5.08
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.09
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide (CID 163523973) is N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide is COc1ccccc1C1=NOC(C)C1C(=O)NCCNc1cc(NC(=O)c2ccc(N3CCCC3)cc2)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
The InChIKey is DNDQPLOEPKBULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O6/c1-19-28(29(36-44-19)22-7-3-4-8-27(22)43-2)31(40)34-14-13-33-24-18-25(26(38(41)42)17-23(24)32)35-30(39)20-9-11-21(12-10-20)37-15-5-6-16-37/h3-4,7-12,17-19,28,33H,5-6,13-16H2,1-2H3,(H,34,40)(H,35,39).
What are the key properties of N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide has a molecular weight of 621.09 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 163523973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).