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

C18H31N5O2 — CID 91921051

IUPACN-[(3S,4S)-1-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
SMILESCc1nc([C@H]2CCN(CC(C)C)C[C@H]2NC(=O)C2CCOCC2)n[nH]1
InChIInChI=1S/C18H31N5O2/c1-12(2)10-23-7-4-15(17-19-13(3)21-22-17)16(11-23)20-18(24)14-5-8-25-9-6-14/h12,14-16H,4-11H2,1-3H3,(H,20,24)(H,19,21,22)/t15-,16+/m0/s1
InChIKeyHFYZZZGSJVTHCM-JKSUJKDBSA-N
MW349.48 g/mol
LogP1.47
Rot. Bonds5

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

N-[(3S,4S)-1-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide (PubChem CID 91921051) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[(3S,4S)-1-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
PubChem CID91921051
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC NameN-[(3S,4S)-1-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
SMILESCc1nc([C@H]2CCN(CC(C)C)C[C@H]2NC(=O)C2CCOCC2)n[nH]1
InChIInChI=1S/C18H31N5O2/c1-12(2)10-23-7-4-15(17-19-13(3)21-22-17)16(11-23)20-18(24)14-5-8-25-9-6-14/h12,14-16H,4-11H2,1-3H3,(H,20,24)(H,19,21,22)/t15-,16+/m0/s1
InChIKeyHFYZZZGSJVTHCM-JKSUJKDBSA-N
XLogP1.47
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.47
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-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3S,4S)-1-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide (CID 91921051) is N-[(3S,4S)-1-(2-methylpropyl)-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-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide is Cc1nc([C@H]2CCN(CC(C)C)C[C@H]2NC(=O)C2CCOCC2)n[nH]1.
What is the InChIKey of N-[(3S,4S)-1-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The InChIKey is HFYZZZGSJVTHCM-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-12(2)10-23-7-4-15(17-19-13(3)21-22-17)16(11-23)20-18(24)14-5-8-25-9-6-14/h12,14-16H,4-11H2,1-3H3,(H,20,24)(H,19,21,22)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4S)-1-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
N-[(3S,4S)-1-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 1.47, 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-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 91921051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).