(3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide

C17H21N7O3 — CID 126427935

IUPAC(3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCn1c(CO)nnc1[C@H]1CCCN(C(=O)NCc2ccc3nonc3c2)C1
InChIInChI=1S/C17H21N7O3/c1-23-15(10-25)19-20-16(23)12-3-2-6-24(9-12)17(26)18-8-11-4-5-13-14(7-11)22-27-21-13/h4-5,7,12,25H,2-3,6,8-10H2,1H3,(H,18,26)/t12-/m0/s1
InChIKeyLVLORJCJUODDFU-LBPRGKRZSA-N
MW371.40 g/mol
LogP0.93
Rot. Bonds4

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

(3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide (PubChem CID 126427935) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
PubChem CID126427935
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name(3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCn1c(CO)nnc1[C@H]1CCCN(C(=O)NCc2ccc3nonc3c2)C1
InChIInChI=1S/C17H21N7O3/c1-23-15(10-25)19-20-16(23)12-3-2-6-24(9-12)17(26)18-8-11-4-5-13-14(7-11)22-27-21-13/h4-5,7,12,25H,2-3,6,8-10H2,1H3,(H,18,26)/t12-/m0/s1
InChIKeyLVLORJCJUODDFU-LBPRGKRZSA-N
XLogP0.93
TPSA122.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 126431118
2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95894833
2,1,3-benzoxadiazol-5-yl-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95894834
(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
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CID 99961915
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CID 169416979
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CID 97206856
N-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70732751
4-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 118794873
(5-cyclooctyl-4-methyl-1,2,4-triazol-3-yl)methanol
CID 115396998
1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 118789789
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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide (CID 126427935) is (3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide is Cn1c(CO)nnc1[C@H]1CCCN(C(=O)NCc2ccc3nonc3c2)C1.
What is the InChIKey of (3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The InChIKey is LVLORJCJUODDFU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N7O3/c1-23-15(10-25)19-20-16(23)12-3-2-6-24(9-12)17(26)18-8-11-4-5-13-14(7-11)22-27-21-13/h4-5,7,12,25H,2-3,6,8-10H2,1H3,(H,18,26)/t12-/m0/s1.
What are the key properties of (3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
(3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 126427935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).