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

C20H35N5O2 — CID 91921071

IUPACN-[(3S,4S)-1-(2-ethylbutyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
SMILESCCC(CC)CN1CC[C@H](c2n[nH]c(C)n2)[C@H](NC(=O)C2CCOCC2)C1
InChIInChI=1S/C20H35N5O2/c1-4-15(5-2)12-25-9-6-17(19-21-14(3)23-24-19)18(13-25)22-20(26)16-7-10-27-11-8-16/h15-18H,4-13H2,1-3H3,(H,22,26)(H,21,23,24)/t17-,18+/m0/s1
InChIKeyADENFBWCMVSINF-ZWKOTPCHSA-N
MW377.53 g/mol
LogP2.25
Rot. Bonds7

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

N-[(3S,4S)-1-(2-ethylbutyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide (PubChem CID 91921071) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-[(3S,4S)-1-(2-ethylbutyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-(2-ethylbutyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
PubChem CID91921071
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC NameN-[(3S,4S)-1-(2-ethylbutyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide
SMILESCCC(CC)CN1CC[C@H](c2n[nH]c(C)n2)[C@H](NC(=O)C2CCOCC2)C1
InChIInChI=1S/C20H35N5O2/c1-4-15(5-2)12-25-9-6-17(19-21-14(3)23-24-19)18(13-25)22-20(26)16-7-10-27-11-8-16/h15-18H,4-13H2,1-3H3,(H,22,26)(H,21,23,24)/t17-,18+/m0/s1
InChIKeyADENFBWCMVSINF-ZWKOTPCHSA-N
XLogP2.25
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.25
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-ethylbutyl)-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-ethylbutyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide (CID 91921071) is N-[(3S,4S)-1-(2-ethylbutyl)-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-ethylbutyl)-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-ethylbutyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide is CCC(CC)CN1CC[C@H](c2n[nH]c(C)n2)[C@H](NC(=O)C2CCOCC2)C1.
What is the InChIKey of N-[(3S,4S)-1-(2-ethylbutyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
The InChIKey is ADENFBWCMVSINF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-4-15(5-2)12-25-9-6-17(19-21-14(3)23-24-19)18(13-25)22-20(26)16-7-10-27-11-8-16/h15-18H,4-13H2,1-3H3,(H,22,26)(H,21,23,24)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4S)-1-(2-ethylbutyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide?
N-[(3S,4S)-1-(2-ethylbutyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 2.25, 7 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-ethylbutyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 91921071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).