(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

C17H20ClN5O2 — CID 168912501

IUPAC(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)OC(C(N)=O)c1cc(Cl)ccc12
InChIInChI=1S/C17H20ClN5O2/c1-9-6-17(7-13(20-9)14-8-23(2)22-21-14)12-4-3-10(18)5-11(12)15(25-17)16(19)24/h3-5,8-9,13,15,20H,6-7H2,1-2H3,(H2,19,24)/t9-,13-,15?,17?/m0/s1
InChIKeySNTWBOQONVQDIS-BWHATFNZSA-N
MW361.83 g/mol
LogP1.73
Rot. Bonds2

About (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (PubChem CID 168912501) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
PubChem CID168912501
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)OC(C(N)=O)c1cc(Cl)ccc12
InChIInChI=1S/C17H20ClN5O2/c1-9-6-17(7-13(20-9)14-8-23(2)22-21-14)12-4-3-10(18)5-11(12)15(25-17)16(19)24/h3-5,8-9,13,15,20H,6-7H2,1-2H3,(H2,19,24)/t9-,13-,15?,17?/m0/s1
InChIKeySNTWBOQONVQDIS-BWHATFNZSA-N
XLogP1.73
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The IUPAC name of (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (CID 168912501) is (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is C[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)OC(C(N)=O)c1cc(Cl)ccc12.
What is the InChIKey of (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The InChIKey is SNTWBOQONVQDIS-BWHATFNZSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-9-6-17(7-13(20-9)14-8-23(2)22-21-14)12-4-3-10(18)5-11(12)15(25-17)16(19)24/h3-5,8-9,13,15,20H,6-7H2,1-2H3,(H2,19,24)/t9-,13-,15?,17?/m0/s1.
What are the key properties of (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 168912501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).