2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide

C23H35N5O4 — CID 46051890

IUPAC2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCCN(CC)CC(O)CN1CCN(Cc2nc(C(=O)Nc3ccc(OC)cc3)co2)CC1
InChIInChI=1S/C23H35N5O4/c1-4-26(5-2)14-19(29)15-27-10-12-28(13-11-27)16-22-25-21(17-32-22)23(30)24-18-6-8-20(31-3)9-7-18/h6-9,17,19,29H,4-5,10-16H2,1-3H3,(H,24,30)
InChIKeyVUKKYZDTFKUXRG-UHFFFAOYSA-N
MW445.56 g/mol
LogP1.76
Rot. Bonds11

About 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide

2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 46051890) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
PubChem CID46051890
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Name2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
SMILESCCN(CC)CC(O)CN1CCN(Cc2nc(C(=O)Nc3ccc(OC)cc3)co2)CC1
InChIInChI=1S/C23H35N5O4/c1-4-26(5-2)14-19(29)15-27-10-12-28(13-11-27)16-22-25-21(17-32-22)23(30)24-18-6-8-20(31-3)9-7-18/h6-9,17,19,29H,4-5,10-16H2,1-3H3,(H,24,30)
InChIKeyVUKKYZDTFKUXRG-UHFFFAOYSA-N
XLogP1.76
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2-hydroxyhexyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 46051889
2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46051210
2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 92986813
2-[[4-[3-[di(propan-2-yl)amino]-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 42855795
N-(4-chlorophenyl)-2-[[4-[(2S)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986495
N-(4-chlorophenyl)-2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986508
N-(4-chlorophenyl)-2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051363
N-(4-chlorophenyl)-2-[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986509
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986478
N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051266
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986474
N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986502

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide (CID 46051890) is 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide is CCN(CC)CC(O)CN1CCN(Cc2nc(C(=O)Nc3ccc(OC)cc3)co2)CC1.
What is the InChIKey of 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is VUKKYZDTFKUXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-4-26(5-2)14-19(29)15-27-10-12-28(13-11-27)16-22-25-21(17-32-22)23(30)24-18-6-8-20(31-3)9-7-18/h6-9,17,19,29H,4-5,10-16H2,1-3H3,(H,24,30).
What are the key properties of 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide?
2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 1.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46051890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).