2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide

C21H28ClN5O2 — CID 42850944

IUPAC2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1coc(CN2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H28ClN5O2/c22-17-4-3-5-18(14-17)27-12-10-26(11-13-27)15-20-24-19(16-29-20)21(28)23-6-9-25-7-1-2-8-25/h3-5,14,16H,1-2,6-13,15H2,(H,23,28)
InChIKeyQZJOXJNCLFLDQM-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.48
Rot. Bonds7

About 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42850944) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
PubChem CID42850944
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1coc(CN2CCN(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C21H28ClN5O2/c22-17-4-3-5-18(14-17)27-12-10-26(11-13-27)15-20-24-19(16-29-20)21(28)23-6-9-25-7-1-2-8-25/h3-5,14,16H,1-2,6-13,15H2,(H,23,28)
InChIKeyQZJOXJNCLFLDQM-UHFFFAOYSA-N
XLogP2.48
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 42850946
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42857996
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42858740
2-[(4-benzylpiperidin-1-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42850917
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 53089588
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833079
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 46043730
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42858835
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-(2-pyrazol-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 25276442
3-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 4581034
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 1199187
2-(piperidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 68621530

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide (CID 42850944) is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide is O=C(NCCN1CCCC1)c1coc(CN2CCN(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is QZJOXJNCLFLDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c22-17-4-3-5-18(14-17)27-12-10-26(11-13-27)15-20-24-19(16-29-20)21(28)23-6-9-25-7-1-2-8-25/h3-5,14,16H,1-2,6-13,15H2,(H,23,28).
What are the key properties of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide?
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 417.94 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42850944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).