(2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide

C14H20N6OS — CID 125167310

IUPAC(2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1nccs1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C14H20N6OS/c1-2-11(13(21)18-14-15-5-8-22-14)20-6-3-10(4-7-20)12-16-9-17-19-12/h5,8-11H,2-4,6-7H2,1H3,(H,15,18,21)(H,16,17,19)/t11-/m0/s1
InChIKeyMPLGKCHWTBEYRO-NSHDSACASA-N
MW320.42 g/mol
LogP1.86
Rot. Bonds5

About (2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide

(2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide (PubChem CID 125167310) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is (2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide
PubChem CID125167310
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name(2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1nccs1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C14H20N6OS/c1-2-11(13(21)18-14-15-5-8-22-14)20-6-3-10(4-7-20)12-16-9-17-19-12/h5,8-11H,2-4,6-7H2,1H3,(H,15,18,21)(H,16,17,19)/t11-/m0/s1
InChIKeyMPLGKCHWTBEYRO-NSHDSACASA-N
XLogP1.86
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide?
The IUPAC name of (2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide (CID 125167310) is (2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide.
What is the SMILES notation for (2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide?
The canonical SMILES for (2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide is CC[C@@H](C(=O)Nc1nccs1)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of (2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide?
The InChIKey is MPLGKCHWTBEYRO-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N6OS/c1-2-11(13(21)18-14-15-5-8-22-14)20-6-3-10(4-7-20)12-16-9-17-19-12/h5,8-11H,2-4,6-7H2,1H3,(H,15,18,21)(H,16,17,19)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide?
(2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide has a molecular weight of 320.42 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-thiazol-2-yl)-2-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butanamide is sourced from PubChem (CID 125167310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).