N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide

C23H20ClN5O3 — CID 55763705

IUPACN-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)c3cccc(NC(=O)c4cccnc4)c3)cc2Cl)CCN1
InChIInChI=1S/C23H20ClN5O3/c24-19-12-18(6-7-20(19)29-10-9-26-21(30)14-29)28-22(31)15-3-1-5-17(11-15)27-23(32)16-4-2-8-25-13-16/h1-8,11-13H,9-10,14H2,(H,26,30)(H,27,32)(H,28,31)
InChIKeyCKYVTBCVIMCLBG-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.18
Rot. Bonds5

About N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide

N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 55763705) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
PubChem CID55763705
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC NameN-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)c3cccc(NC(=O)c4cccnc4)c3)cc2Cl)CCN1
InChIInChI=1S/C23H20ClN5O3/c24-19-12-18(6-7-20(19)29-10-9-26-21(30)14-29)28-22(31)15-3-1-5-17(11-15)27-23(32)16-4-2-8-25-13-16/h1-8,11-13H,9-10,14H2,(H,26,30)(H,27,32)(H,28,31)
InChIKeyCKYVTBCVIMCLBG-UHFFFAOYSA-N
XLogP3.18
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46467787
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(difluoromethoxy)benzamide
CID 55661796
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55661860
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
2-benzoyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 60510122
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 47084057
5-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55763398
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55710849
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46468044
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (CID 55763705) is N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is O=C1CN(c2ccc(NC(=O)c3cccc(NC(=O)c4cccnc4)c3)cc2Cl)CCN1.
What is the InChIKey of N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?
The InChIKey is CKYVTBCVIMCLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c24-19-12-18(6-7-20(19)29-10-9-26-21(30)14-29)28-22(31)15-3-1-5-17(11-15)27-23(32)16-4-2-8-25-13-16/h1-8,11-13H,9-10,14H2,(H,26,30)(H,27,32)(H,28,31).
What are the key properties of N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?
N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 449.90 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 55763705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).