N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide

C20H27N5O3S — CID 51730663

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCc3nnc4n3CCC4)c2)C1
InChIInChI=1S/C20H27N5O3S/c1-14-9-15(2)13-24(12-14)29(27,28)17-6-3-5-16(10-17)20(26)21-11-19-23-22-18-7-4-8-25(18)19/h3,5-6,10,14-15H,4,7-9,11-13H2,1-2H3,(H,21,26)/t14-,15-/m0/s1
InChIKeyREFKZVCUHCBWHK-GJZGRUSLSA-N
MW417.54 g/mol
LogP1.82
Rot. Bonds5

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 51730663) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
PubChem CID51730663
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCc3nnc4n3CCC4)c2)C1
InChIInChI=1S/C20H27N5O3S/c1-14-9-15(2)13-24(12-14)29(27,28)17-6-3-5-16(10-17)20(26)21-11-19-23-22-18-7-4-8-25(18)19/h3,5-6,10,14-15H,4,7-9,11-13H2,1-2H3,(H,21,26)/t14-,15-/m0/s1
InChIKeyREFKZVCUHCBWHK-GJZGRUSLSA-N
XLogP1.82
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide (CID 51730663) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)NCc3nnc4n3CCC4)c2)C1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is REFKZVCUHCBWHK-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-14-9-15(2)13-24(12-14)29(27,28)17-6-3-5-16(10-17)20(26)21-11-19-23-22-18-7-4-8-25(18)19/h3,5-6,10,14-15H,4,7-9,11-13H2,1-2H3,(H,21,26)/t14-,15-/m0/s1.
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 417.54 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 51730663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).