N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide

C29H21BrClN7O4 — CID 155515658

IUPACN-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1Br
InChIInChI=1S/C29H21BrClN7O4/c1-16(39)33-25-10-8-20(13-23(25)30)36-29(41)35-19-6-2-4-17(12-19)28-37-26(38-42-28)22-9-7-21(14-24(22)31)34-27(40)18-5-3-11-32-15-18/h2-15H,1H3,(H,33,39)(H,34,40)(H2,35,36,41)
InChIKeyZHJHXDNHNAQNNI-UHFFFAOYSA-N
MW646.89 g/mol
LogP7.07
Rot. Bonds7

About N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide

N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide (PubChem CID 155515658) has the molecular formula C29H21BrClN7O4 and a molecular weight of 646.89 g/mol. Its IUPAC name is N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
PubChem CID155515658
Molecular FormulaC29H21BrClN7O4
Molecular Weight646.89 g/mol
Exact Mass645.05
IUPAC NameN-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1Br
InChIInChI=1S/C29H21BrClN7O4/c1-16(39)33-25-10-8-20(13-23(25)30)36-29(41)35-19-6-2-4-17(12-19)28-37-26(38-42-28)22-9-7-21(14-24(22)31)34-27(40)18-5-3-11-32-15-18/h2-15H,1H3,(H,33,39)(H,34,40)(H2,35,36,41)
InChIKeyZHJHXDNHNAQNNI-UHFFFAOYSA-N
XLogP7.07
TPSA151.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.89
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide (CID 155515658) is N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide is CC(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1Br.
What is the InChIKey of N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
The InChIKey is ZHJHXDNHNAQNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrClN7O4/c1-16(39)33-25-10-8-20(13-23(25)30)36-29(41)35-19-6-2-4-17(12-19)28-37-26(38-42-28)22-9-7-21(14-24(22)31)34-27(40)18-5-3-11-32-15-18/h2-15H,1H3,(H,33,39)(H,34,40)(H2,35,36,41).
What are the key properties of N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide?
N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide has a molecular weight of 646.89 g/mol, XLogP of 7.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-[(4-acetamido-3-bromophenyl)carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155515658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).