(2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide

C23H31N5O3 — CID 124995026

IUPAC(2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide
SMILESCCc1cc(CNC(=O)[C@@H]2CN(C(=O)c3cccc(N4CCCC4)c3)CCN2C)on1
InChIInChI=1S/C23H31N5O3/c1-3-18-14-20(31-25-18)15-24-22(29)21-16-28(12-11-26(21)2)23(30)17-7-6-8-19(13-17)27-9-4-5-10-27/h6-8,13-14,21H,3-5,9-12,15-16H2,1-2H3,(H,24,29)/t21-/m0/s1
InChIKeyQIZDKBAORKYFEL-NRFANRHFSA-N
MW425.53 g/mol
LogP1.91
Rot. Bonds6

About (2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide

(2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide (PubChem CID 124995026) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide
PubChem CID124995026
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide
SMILESCCc1cc(CNC(=O)[C@@H]2CN(C(=O)c3cccc(N4CCCC4)c3)CCN2C)on1
InChIInChI=1S/C23H31N5O3/c1-3-18-14-20(31-25-18)15-24-22(29)21-16-28(12-11-26(21)2)23(30)17-7-6-8-19(13-17)27-9-4-5-10-27/h6-8,13-14,21H,3-5,9-12,15-16H2,1-2H3,(H,24,29)/t21-/m0/s1
InChIKeyQIZDKBAORKYFEL-NRFANRHFSA-N
XLogP1.91
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 139209090
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide (CID 124995026) is (2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide is CCc1cc(CNC(=O)[C@@H]2CN(C(=O)c3cccc(N4CCCC4)c3)CCN2C)on1.
What is the InChIKey of (2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide?
The InChIKey is QIZDKBAORKYFEL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-3-18-14-20(31-25-18)15-24-22(29)21-16-28(12-11-26(21)2)23(30)17-7-6-8-19(13-17)27-9-4-5-10-27/h6-8,13-14,21H,3-5,9-12,15-16H2,1-2H3,(H,24,29)/t21-/m0/s1.
What are the key properties of (2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide?
(2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide is sourced from PubChem (CID 124995026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).