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

C19H27N5O3 — CID 91921058

IUPACN-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
SMILESCc1nc([C@H]2CCN(Cc3ccoc3)C[C@H]2NC(=O)C2CCOCC2)n[nH]1
InChIInChI=1S/C19H27N5O3/c1-13-20-18(23-22-13)16-2-6-24(10-14-3-7-27-12-14)11-17(16)21-19(25)15-4-8-26-9-5-15/h3,7,12,15-17H,2,4-6,8-11H2,1H3,(H,21,25)(H,20,22,23)/t16-,17+/m0/s1
InChIKeyLUUSSCJQMRAJFP-DLBZAZTESA-N
MW373.46 g/mol
LogP1.61
Rot. Bonds5

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

N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide (PubChem CID 91921058) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
PubChem CID91921058
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC NameN-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
SMILESCc1nc([C@H]2CCN(Cc3ccoc3)C[C@H]2NC(=O)C2CCOCC2)n[nH]1
InChIInChI=1S/C19H27N5O3/c1-13-20-18(23-22-13)16-2-6-24(10-14-3-7-27-12-14)11-17(16)21-19(25)15-4-8-26-9-5-15/h3,7,12,15-17H,2,4-6,8-11H2,1H3,(H,21,25)(H,20,22,23)/t16-,17+/m0/s1
InChIKeyLUUSSCJQMRAJFP-DLBZAZTESA-N
XLogP1.61
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.61
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-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide (CID 91921058) is N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide is Cc1nc([C@H]2CCN(Cc3ccoc3)C[C@H]2NC(=O)C2CCOCC2)n[nH]1.
What is the InChIKey of N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The InChIKey is LUUSSCJQMRAJFP-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27N5O3/c1-13-20-18(23-22-13)16-2-6-24(10-14-3-7-27-12-14)11-17(16)21-19(25)15-4-8-26-9-5-15/h3,7,12,15-17H,2,4-6,8-11H2,1H3,(H,21,25)(H,20,22,23)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 1.61, 5 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-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 91921058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).