N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide

C22H33N5O — CID 42593228

IUPACN-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCC(C)Cc1ccc(CN2CCC[C@H](NC(=O)CCCn3cncn3)C2)cc1
InChIInChI=1S/C22H33N5O/c1-18(2)13-19-7-9-20(10-8-19)14-26-11-3-5-21(15-26)25-22(28)6-4-12-27-17-23-16-24-27/h7-10,16-18,21H,3-6,11-15H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyRSYWVWZZYUBKHH-NRFANRHFSA-N
MW383.54 g/mol
LogP3.04
Rot. Bonds9

About N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide

N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 42593228) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID42593228
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC NameN-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESCC(C)Cc1ccc(CN2CCC[C@H](NC(=O)CCCn3cncn3)C2)cc1
InChIInChI=1S/C22H33N5O/c1-18(2)13-19-7-9-20(10-8-19)14-26-11-3-5-21(15-26)25-22(28)6-4-12-27-17-23-16-24-27/h7-10,16-18,21H,3-6,11-15H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyRSYWVWZZYUBKHH-NRFANRHFSA-N
XLogP3.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]pent-4-enamide
CID 45236984
N-[(3R)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-pyridin-3-ylpropanamide
CID 42517014
N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 25378372
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 45170113
2-(5-amino-3-methylpyrazol-1-yl)-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 45246796
1-methyl-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-6-oxopyridazine-3-carboxamide
CID 42382294
3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide
CID 26391622
N-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 99981987
N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
CID 126442251
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 45215918
3-[2-[[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]amino]-2-oxoethyl]oxadiazol-3-ium-5-olate
CID 45238426
N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]oxane-4-carboxamide
CID 42244583

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide (CID 42593228) is N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide is CC(C)Cc1ccc(CN2CCC[C@H](NC(=O)CCCn3cncn3)C2)cc1.
What is the InChIKey of N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is RSYWVWZZYUBKHH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H33N5O/c1-18(2)13-19-7-9-20(10-8-19)14-26-11-3-5-21(15-26)25-22(28)6-4-12-27-17-23-16-24-27/h7-10,16-18,21H,3-6,11-15H2,1-2H3,(H,25,28)/t21-/m0/s1.
What are the key properties of N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 383.54 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 42593228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).