(3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide

C16H28N6O2 — CID 164631659

IUPAC(3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide
SMILESCC(C)Cn1c(C(=O)NC(C)C)nnc1N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C16H28N6O2/c1-10(2)8-22-14(15(24)18-11(3)4)19-20-16(22)21-7-5-6-12(9-21)13(17)23/h10-12H,5-9H2,1-4H3,(H2,17,23)(H,18,24)/t12-/m0/s1
InChIKeyWTFQLXOIWXPXBO-LBPRGKRZSA-N
MW336.44 g/mol
LogP0.77
Rot. Bonds6

About (3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide

(3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide (PubChem CID 164631659) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide
PubChem CID164631659
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name(3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide
SMILESCC(C)Cn1c(C(=O)NC(C)C)nnc1N1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C16H28N6O2/c1-10(2)8-22-14(15(24)18-11(3)4)19-20-16(22)21-7-5-6-12(9-21)13(17)23/h10-12H,5-9H2,1-4H3,(H2,17,23)(H,18,24)/t12-/m0/s1
InChIKeyWTFQLXOIWXPXBO-LBPRGKRZSA-N
XLogP0.77
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide (CID 164631659) is (3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide is CC(C)Cn1c(C(=O)NC(C)C)nnc1N1CCC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
The InChIKey is WTFQLXOIWXPXBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-10(2)8-22-14(15(24)18-11(3)4)19-20-16(22)21-7-5-6-12(9-21)13(17)23/h10-12H,5-9H2,1-4H3,(H2,17,23)(H,18,24)/t12-/m0/s1.
What are the key properties of (3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide?
(3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-1,2,4-triazol-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 164631659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).