(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate

C21H25ClN6O3 — CID 123654191

IUPAC(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)c1nc(COC(=O)NCC2CCN(c3nnc(Cl)c4ccccc34)CC2)no1
InChIInChI=1S/C21H25ClN6O3/c1-13(2)20-24-17(27-31-20)12-30-21(29)23-11-14-7-9-28(10-8-14)19-16-6-4-3-5-15(16)18(22)25-26-19/h3-6,13-14H,7-12H2,1-2H3,(H,23,29)
InChIKeyNZFPWMTVBWEEJO-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.93
Rot. Bonds6

About (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate

(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate (PubChem CID 123654191) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Name(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate
PubChem CID123654191
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)c1nc(COC(=O)NCC2CCN(c3nnc(Cl)c4ccccc34)CC2)no1
InChIInChI=1S/C21H25ClN6O3/c1-13(2)20-24-17(27-31-20)12-30-21(29)23-11-14-7-9-28(10-8-14)19-16-6-4-3-5-15(16)18(22)25-26-19/h3-6,13-14H,7-12H2,1-2H3,(H,23,29)
InChIKeyNZFPWMTVBWEEJO-UHFFFAOYSA-N
XLogP3.93
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(4-chlorophthalazin-1-yl)piperidine-4-carboxylate
CID 172774199
[2-(methylamino)-2-oxoethyl] N-[(1-isoquinolin-1-ylpiperidin-4-yl)methyl]carbamate;hydrochloride
CID 140515620
1-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 62140804
[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]carbamic acid
CID 87338891
1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine
CID 168756705
N-[(1-phenylpiperidin-4-yl)methyl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 70788463
1-chloro-4-(3-propylpyrrolidin-1-yl)phthalazine
CID 113418390
1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine
CID 62142535
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
CID 96553995
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]carbamate
CID 96553994
6-[4-(2-hydroxyethyl)piperidin-1-yl]-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
CID 56743777

Frequently Asked Questions

What is the IUPAC name of (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate (CID 123654191) is (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate is CC(C)c1nc(COC(=O)NCC2CCN(c3nnc(Cl)c4ccccc34)CC2)no1.
What is the InChIKey of (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate?
The InChIKey is NZFPWMTVBWEEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-13(2)20-24-17(27-31-20)12-30-21(29)23-11-14-7-9-28(10-8-14)19-16-6-4-3-5-15(16)18(22)25-26-19/h3-6,13-14H,7-12H2,1-2H3,(H,23,29).
What are the key properties of (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate?
(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate has a molecular weight of 444.92 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl N-[[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 123654191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).