(3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide

C21H29N5O3 — CID 126431118

IUPAC(3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCn1c(CO)nnc1[C@H]1CCCN(C(=O)NCc2ccc3c(c2)CC(C)(C)O3)C1
InChIInChI=1S/C21H29N5O3/c1-21(2)10-16-9-14(6-7-17(16)29-21)11-22-20(28)26-8-4-5-15(12-26)19-24-23-18(13-27)25(19)3/h6-7,9,15,27H,4-5,8,10-13H2,1-3H3,(H,22,28)/t15-/m0/s1
InChIKeyPJPRPACBYKQUBW-HNNXBMFYSA-N
MW399.50 g/mol
LogP2.11
Rot. Bonds4

About (3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide

(3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide (PubChem CID 126431118) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
PubChem CID126431118
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCn1c(CO)nnc1[C@H]1CCCN(C(=O)NCc2ccc3c(c2)CC(C)(C)O3)C1
InChIInChI=1S/C21H29N5O3/c1-21(2)10-16-9-14(6-7-17(16)29-21)11-22-20(28)26-8-4-5-15(12-26)19-24-23-18(13-27)25(19)3/h6-7,9,15,27H,4-5,8,10-13H2,1-3H3,(H,22,28)/t15-/m0/s1
InChIKeyPJPRPACBYKQUBW-HNNXBMFYSA-N
XLogP2.11
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 126427935
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137150690
1-cyclohexyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]triazole-4-carboxamide
CID 56912716
(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97206856
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
CID 99961915
5-[3-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]furan-2-carboxylic acid
CID 169416979
1-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrole-2-carboxamide
CID 118775296
(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 99931645
N-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]acetamide
CID 119129103
N-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70732751
1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093546
(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 97286184

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide (CID 126431118) is (3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide is Cn1c(CO)nnc1[C@H]1CCCN(C(=O)NCc2ccc3c(c2)CC(C)(C)O3)C1.
What is the InChIKey of (3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The InChIKey is PJPRPACBYKQUBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-21(2)10-16-9-14(6-7-17(16)29-21)11-22-20(28)26-8-4-5-15(12-26)19-24-23-18(13-27)25(19)3/h6-7,9,15,27H,4-5,8,10-13H2,1-3H3,(H,22,28)/t15-/m0/s1.
What are the key properties of (3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
(3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 126431118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).