1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide

C20H25N5O3S — CID 30410214

IUPAC1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)CSc2n[nH]c([C@@H]3CCCO3)n2)CC1
InChIInChI=1S/C20H25N5O3S/c26-17(13-29-20-22-18(23-24-20)16-7-4-12-28-16)25-10-8-14(9-11-25)19(27)21-15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13H2,(H,21,27)(H,22,23,24)/t16-/m0/s1
InChIKeyQSSFXYSVBVGQBP-INIZCTEOSA-N
MW415.52 g/mol
LogP2.63
Rot. Bonds6

About 1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide

1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 30410214) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
PubChem CID30410214
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)CSc2n[nH]c([C@@H]3CCCO3)n2)CC1
InChIInChI=1S/C20H25N5O3S/c26-17(13-29-20-22-18(23-24-20)16-7-4-12-28-16)25-10-8-14(9-11-25)19(27)21-15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13H2,(H,21,27)(H,22,23,24)/t16-/m0/s1
InChIKeyQSSFXYSVBVGQBP-INIZCTEOSA-N
XLogP2.63
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide (CID 30410214) is 1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(C(=O)CSc2n[nH]c([C@@H]3CCCO3)n2)CC1.
What is the InChIKey of 1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is QSSFXYSVBVGQBP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O3S/c26-17(13-29-20-22-18(23-24-20)16-7-4-12-28-16)25-10-8-14(9-11-25)19(27)21-15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13H2,(H,21,27)(H,22,23,24)/t16-/m0/s1.
What are the key properties of 1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide?
1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 30410214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).