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

C17H23N5O2 — CID 91921048

IUPACN-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide
SMILESCc1nc([C@H]2CCN(Cc3ccoc3)C[C@H]2NC(=O)C2CC2)n[nH]1
InChIInChI=1S/C17H23N5O2/c1-11-18-16(21-20-11)14-4-6-22(8-12-5-7-24-10-12)9-15(14)19-17(23)13-2-3-13/h5,7,10,13-15H,2-4,6,8-9H2,1H3,(H,19,23)(H,18,20,21)/t14-,15+/m0/s1
InChIKeyWSFNEEQHQLHDFL-LSDHHAIUSA-N
MW329.40 g/mol
LogP1.59
Rot. Bonds5

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

N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide (PubChem CID 91921048) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide
PubChem CID91921048
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC NameN-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide
SMILESCc1nc([C@H]2CCN(Cc3ccoc3)C[C@H]2NC(=O)C2CC2)n[nH]1
InChIInChI=1S/C17H23N5O2/c1-11-18-16(21-20-11)14-4-6-22(8-12-5-7-24-10-12)9-15(14)19-17(23)13-2-3-13/h5,7,10,13-15H,2-4,6,8-9H2,1H3,(H,19,23)(H,18,20,21)/t14-,15+/m0/s1
InChIKeyWSFNEEQHQLHDFL-LSDHHAIUSA-N
XLogP1.59
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide (CID 91921048) is N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide is Cc1nc([C@H]2CCN(Cc3ccoc3)C[C@H]2NC(=O)C2CC2)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]cyclopropanecarboxamide?
The InChIKey is WSFNEEQHQLHDFL-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-11-18-16(21-20-11)14-4-6-22(8-12-5-7-24-10-12)9-15(14)19-17(23)13-2-3-13/h5,7,10,13-15H,2-4,6,8-9H2,1H3,(H,19,23)(H,18,20,21)/t14-,15+/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]cyclopropanecarboxamide?
N-[(3S,4S)-1-(furan-3-ylmethyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]cyclopropanecarboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]cyclopropanecarboxamide is sourced from PubChem (CID 91921048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).