N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide

C22H22ClN5O3 — CID 60545741

IUPACN-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(NC(=O)N2CCN(Cc3ccncc3)CC2)cc1Cl)c1ccco1
InChIInChI=1S/C22H22ClN5O3/c23-18-14-17(3-4-19(18)26-21(29)20-2-1-13-31-20)25-22(30)28-11-9-27(10-12-28)15-16-5-7-24-8-6-16/h1-8,13-14H,9-12,15H2,(H,25,30)(H,26,29)
InChIKeyVFYIEVIVLRRQGW-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.93
Rot. Bonds5

About N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide

N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide (PubChem CID 60545741) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
PubChem CID60545741
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC NameN-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(NC(=O)N2CCN(Cc3ccncc3)CC2)cc1Cl)c1ccco1
InChIInChI=1S/C22H22ClN5O3/c23-18-14-17(3-4-19(18)26-21(29)20-2-1-13-31-20)25-22(30)28-11-9-27(10-12-28)15-16-5-7-24-8-6-16/h1-8,13-14H,9-12,15H2,(H,25,30)(H,26,29)
InChIKeyVFYIEVIVLRRQGW-UHFFFAOYSA-N
XLogP3.93
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 60545586
N-[2-chloro-4-[(2-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 4308074
N-naphthalen-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
CID 3339911
N-[3-chloro-4-[(2-phenylacetyl)amino]phenyl]furan-2-carboxamide
CID 3132085
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108509
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 2993823
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 3161475
N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 171093259
N-(3-chloro-4-methylphenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106860
N-(2,4-dichlorophenyl)furan-2-carboxamide
CID 3105425
N-[2-chloro-4-[(3-chlorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 171982278
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 1092657

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide (CID 60545741) is N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide is O=C(Nc1ccc(NC(=O)N2CCN(Cc3ccncc3)CC2)cc1Cl)c1ccco1.
What is the InChIKey of N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The InChIKey is VFYIEVIVLRRQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c23-18-14-17(3-4-19(18)26-21(29)20-2-1-13-31-20)25-22(30)28-11-9-27(10-12-28)15-16-5-7-24-8-6-16/h1-8,13-14H,9-12,15H2,(H,25,30)(H,26,29).
What are the key properties of N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(furan-2-carbonylamino)phenyl]-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 60545741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).