(2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

C21H29N5O3 — CID 94144287

IUPAC(2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)NCc2nncn2C)[C@H]1c1ccccc1OC
InChIInChI=1S/C21H29N5O3/c1-4-5-12-26-19(27)11-10-16(20(26)15-8-6-7-9-17(15)29-3)21(28)22-13-18-24-23-14-25(18)2/h6-9,14,16,20H,4-5,10-13H2,1-3H3,(H,22,28)/t16-,20+/m0/s1
InChIKeyHONFPUWTNBSJKC-OXJNMPFZSA-N
MW399.50 g/mol
LogP2.22
Rot. Bonds8

About (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

(2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 94144287) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
PubChem CID94144287
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)NCc2nncn2C)[C@H]1c1ccccc1OC
InChIInChI=1S/C21H29N5O3/c1-4-5-12-26-19(27)11-10-16(20(26)15-8-6-7-9-17(15)29-3)21(28)22-13-18-24-23-14-25(18)2/h6-9,14,16,20H,4-5,10-13H2,1-3H3,(H,22,28)/t16-,20+/m0/s1
InChIKeyHONFPUWTNBSJKC-OXJNMPFZSA-N
XLogP2.22
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 46521607
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide
CID 30535404
2-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]acetic acid
CID 125132676
(2S,3R)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 9255593
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 7130706
1-butyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 56543876
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 32695368
3-[[(2R,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125118774
3-[[(2S,3R)-1-butyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
CID 125118772
(2R,3R)-1-butyl-N-cyclopropyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41045510
1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(1-phenylethyl)piperidine-3-carboxamide
CID 55406258
1-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 86796081

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide (CID 94144287) is (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide is CCCCN1C(=O)CC[C@H](C(=O)NCc2nncn2C)[C@H]1c1ccccc1OC.
What is the InChIKey of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is HONFPUWTNBSJKC-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-4-5-12-26-19(27)11-10-16(20(26)15-8-6-7-9-17(15)29-3)21(28)22-13-18-24-23-14-25(18)2/h6-9,14,16,20H,4-5,10-13H2,1-3H3,(H,22,28)/t16-,20+/m0/s1.
What are the key properties of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide?
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 94144287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).