N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide

C16H23N5O3 — CID 91921019

IUPACN-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(Cc2ccco2)CC[C@@H]1c1n[nH]c(C)n1
InChIInChI=1S/C16H23N5O3/c1-11-17-16(20-19-11)13-5-6-21(8-12-4-3-7-24-12)9-14(13)18-15(22)10-23-2/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,18,22)(H,17,19,20)/t13-,14+/m0/s1
InChIKeyFOLRRTAYYQHOAG-UONOGXRCSA-N
MW333.39 g/mol
LogP0.83
Rot. Bonds6

About N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide

N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide (PubChem CID 91921019) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide
PubChem CID91921019
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC NameN-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(Cc2ccco2)CC[C@@H]1c1n[nH]c(C)n1
InChIInChI=1S/C16H23N5O3/c1-11-17-16(20-19-11)13-5-6-21(8-12-4-3-7-24-12)9-14(13)18-15(22)10-23-2/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,18,22)(H,17,19,20)/t13-,14+/m0/s1
InChIKeyFOLRRTAYYQHOAG-UONOGXRCSA-N
XLogP0.83
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide (CID 91921019) is N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CN(Cc2ccco2)CC[C@@H]1c1n[nH]c(C)n1.
What is the InChIKey of N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide?
The InChIKey is FOLRRTAYYQHOAG-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-11-17-16(20-19-11)13-5-6-21(8-12-4-3-7-24-12)9-14(13)18-15(22)10-23-2/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,18,22)(H,17,19,20)/t13-,14+/m0/s1.
What are the key properties of N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide?
N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide has a molecular weight of 333.39 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-(furan-2-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 91921019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).