(3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide

C22H29N5O4 — CID 91915781

IUPAC(3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide
SMILESCc1noc([C@H]2CCN(C(=O)NCc3ccccc3)C[C@H]2NC(=O)C2CCOCC2)n1
InChIInChI=1S/C22H29N5O4/c1-15-24-21(31-26-15)18-7-10-27(22(29)23-13-16-5-3-2-4-6-16)14-19(18)25-20(28)17-8-11-30-12-9-17/h2-6,17-19H,7-14H2,1H3,(H,23,29)(H,25,28)/t18-,19+/m0/s1
InChIKeyPZKPGJBKMWFKOA-RBUKOAKNSA-N
MW427.51 g/mol
LogP1.99
Rot. Bonds5

About (3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide

(3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide (PubChem CID 91915781) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide
PubChem CID91915781
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name(3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide
SMILESCc1noc([C@H]2CCN(C(=O)NCc3ccccc3)C[C@H]2NC(=O)C2CCOCC2)n1
InChIInChI=1S/C22H29N5O4/c1-15-24-21(31-26-15)18-7-10-27(22(29)23-13-16-5-3-2-4-6-16)14-19(18)25-20(28)17-8-11-30-12-9-17/h2-6,17-19H,7-14H2,1H3,(H,23,29)(H,25,28)/t18-,19+/m0/s1
InChIKeyPZKPGJBKMWFKOA-RBUKOAKNSA-N
XLogP1.99
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(benzenesulfonyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-3-yl]cyclopropanecarboxamide
CID 171141731
N-benzyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 90564298
[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 124892655
[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 124892652
N-benzyl-4-(cyclobutanecarbonylamino)piperidine-1-carboxamide
CID 110821711
(3S)-N-[(4-cyanophenyl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 94801015
(2R)-N-[(1-benzylpyrazol-4-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 125143048
methyl 2-[[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]amino]acetate
CID 124760977
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 52530117
N-[(3,4-difluorophenyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 146122455
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 49122092
N-benzyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121098797

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide (CID 91915781) is (3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide is Cc1noc([C@H]2CCN(C(=O)NCc3ccccc3)C[C@H]2NC(=O)C2CCOCC2)n1.
What is the InChIKey of (3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide?
The InChIKey is PZKPGJBKMWFKOA-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-15-24-21(31-26-15)18-7-10-27(22(29)23-13-16-5-3-2-4-6-16)14-19(18)25-20(28)17-8-11-30-12-9-17/h2-6,17-19H,7-14H2,1H3,(H,23,29)(H,25,28)/t18-,19+/m0/s1.
What are the key properties of (3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide?
(3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-benzyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(oxane-4-carbonylamino)piperidine-1-carboxamide is sourced from PubChem (CID 91915781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).