(3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C20H29N5O2 — CID 126433602

IUPAC(3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1ccoc1C(=O)N1CCC[C@@H](c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C20H29N5O2/c1-15-8-12-27-18(15)20(26)25-11-6-7-16(13-25)19-22-21-17(23(19)2)14-24-9-4-3-5-10-24/h8,12,16H,3-7,9-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeyPKCOYZRRKVNXTR-MRXNPFEDSA-N
MW371.49 g/mol
LogP2.72
Rot. Bonds4

About (3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 126433602) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID126433602
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name(3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1ccoc1C(=O)N1CCC[C@@H](c2nnc(CN3CCCCC3)n2C)C1
InChIInChI=1S/C20H29N5O2/c1-15-8-12-27-18(15)20(26)25-11-6-7-16(13-25)19-22-21-17(23(19)2)14-24-9-4-3-5-10-24/h8,12,16H,3-7,9-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeyPKCOYZRRKVNXTR-MRXNPFEDSA-N
XLogP2.72
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 70787878
[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 95863171
(5-methyl-1,2-oxazol-3-yl)-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95872642
(2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95871403
[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 70763208
[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95873225
(5-methyl-1H-imidazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70775138
N-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70732751
2-(5-methylpyrazol-1-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95889375
2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 95875216
1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95889176
2-methyl-4-[[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole
CID 70731999

Frequently Asked Questions

What is the IUPAC name of (3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 126433602) is (3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is Cc1ccoc1C(=O)N1CCC[C@@H](c2nnc(CN3CCCCC3)n2C)C1.
What is the InChIKey of (3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is PKCOYZRRKVNXTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-15-8-12-27-18(15)20(26)25-11-6-7-16(13-25)19-22-21-17(23(19)2)14-24-9-4-3-5-10-24/h8,12,16H,3-7,9-11,13-14H2,1-2H3/t16-/m1/s1.
What are the key properties of (3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 371.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 126433602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).