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

C20H29N5O3 — CID 91921050

IUPACN-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
SMILESCc1nc([C@H]2CCN(Cc3ccc(C)o3)C[C@H]2NC(=O)C2CCOCC2)n[nH]1
InChIInChI=1S/C20H29N5O3/c1-13-3-4-16(28-13)11-25-8-5-17(19-21-14(2)23-24-19)18(12-25)22-20(26)15-6-9-27-10-7-15/h3-4,15,17-18H,5-12H2,1-2H3,(H,22,26)(H,21,23,24)/t17-,18+/m0/s1
InChIKeyMZQJDTLPPRGYIR-ZWKOTPCHSA-N
MW387.48 g/mol
LogP1.92
Rot. Bonds5

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

N-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide (PubChem CID 91921050) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
PubChem CID91921050
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC NameN-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
SMILESCc1nc([C@H]2CCN(Cc3ccc(C)o3)C[C@H]2NC(=O)C2CCOCC2)n[nH]1
InChIInChI=1S/C20H29N5O3/c1-13-3-4-16(28-13)11-25-8-5-17(19-21-14(2)23-24-19)18(12-25)22-20(26)15-6-9-27-10-7-15/h3-4,15,17-18H,5-12H2,1-2H3,(H,22,26)(H,21,23,24)/t17-,18+/m0/s1
InChIKeyMZQJDTLPPRGYIR-ZWKOTPCHSA-N
XLogP1.92
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.92
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-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide (CID 91921050) is N-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-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-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide is Cc1nc([C@H]2CCN(Cc3ccc(C)o3)C[C@H]2NC(=O)C2CCOCC2)n[nH]1.
What is the InChIKey of N-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The InChIKey is MZQJDTLPPRGYIR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-13-3-4-16(28-13)11-25-8-5-17(19-21-14(2)23-24-19)18(12-25)22-20(26)15-6-9-27-10-7-15/h3-4,15,17-18H,5-12H2,1-2H3,(H,22,26)(H,21,23,24)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
N-[(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 1.92, 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-[(5-methylfuran-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 91921050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).