N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

C19H23N5O3 — CID 131680042

IUPACN,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCN(C)C(=O)C1OC2(CCN(C(=O)c3ncn(C)n3)CC2)c2ccccc21
InChIInChI=1S/C19H23N5O3/c1-22(2)17(25)15-13-6-4-5-7-14(13)19(27-15)8-10-24(11-9-19)18(26)16-20-12-23(3)21-16/h4-7,12,15H,8-11H2,1-3H3
InChIKeyYASZTGBCASAXTP-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.11
Rot. Bonds2

About N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (PubChem CID 131680042) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
PubChem CID131680042
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC NameN,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCN(C)C(=O)C1OC2(CCN(C(=O)c3ncn(C)n3)CC2)c2ccccc21
InChIInChI=1S/C19H23N5O3/c1-22(2)17(25)15-13-6-4-5-7-14(13)19(27-15)8-10-24(11-9-19)18(26)16-20-12-23(3)21-16/h4-7,12,15H,8-11H2,1-3H3
InChIKeyYASZTGBCASAXTP-UHFFFAOYSA-N
XLogP1.11
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The IUPAC name of N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (CID 131680042) is N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is CN(C)C(=O)C1OC2(CCN(C(=O)c3ncn(C)n3)CC2)c2ccccc21.
What is the InChIKey of N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The InChIKey is YASZTGBCASAXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-22(2)17(25)15-13-6-4-5-7-14(13)19(27-15)8-10-24(11-9-19)18(26)16-20-12-23(3)21-16/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1'-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 131680042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).