N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide

C25H26ClN7O4 — CID 166324593

IUPACN-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
SMILESCOCCc1noc(-c2cc(Cl)ccc2NC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)n1
InChIInChI=1S/C25H26ClN7O4/c1-36-13-8-21-30-24(37-31-21)18-14-16(26)6-7-20(18)28-25(35)33-11-9-32(10-12-33)15-22-27-19-5-3-2-4-17(19)23(34)29-22/h2-7,14H,8-13,15H2,1H3,(H,28,35)(H,27,29,34)
InChIKeyMXELVPFZOBMABR-UHFFFAOYSA-N
MW523.98 g/mol
LogP3.17
Rot. Bonds7

About N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide

N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 166324593) has the molecular formula C25H26ClN7O4 and a molecular weight of 523.98 g/mol. Its IUPAC name is N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
PubChem CID166324593
Molecular FormulaC25H26ClN7O4
Molecular Weight523.98 g/mol
Exact Mass523.17
IUPAC NameN-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
SMILESCOCCc1noc(-c2cc(Cl)ccc2NC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)n1
InChIInChI=1S/C25H26ClN7O4/c1-36-13-8-21-30-24(37-31-21)18-14-16(26)6-7-20(18)28-25(35)33-11-9-32(10-12-33)15-22-27-19-5-3-2-4-17(19)23(34)29-22/h2-7,14H,8-13,15H2,1H3,(H,28,35)(H,27,29,34)
InChIKeyMXELVPFZOBMABR-UHFFFAOYSA-N
XLogP3.17
TPSA129.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.98
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-5-methylphenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555933
N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555974
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555945
N-(5-chloro-2-methylphenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diazinane-1-carboxamide
CID 170555977
N-(5-chloro-2-methylphenyl)-2-methyl-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555943
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135775925
4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135939282
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
N-(2-methylcyclohexyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 137278385
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809730

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide (CID 166324593) is N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide is COCCc1noc(-c2cc(Cl)ccc2NC(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)n1.
What is the InChIKey of N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is MXELVPFZOBMABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O4/c1-36-13-8-21-30-24(37-31-21)18-14-16(26)6-7-20(18)28-25(35)33-11-9-32(10-12-33)15-22-27-19-5-3-2-4-17(19)23(34)29-22/h2-7,14H,8-13,15H2,1H3,(H,28,35)(H,27,29,34).
What are the key properties of N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 523.98 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 166324593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).