(2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide

C22H26N6O4S2 — CID 162644319

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)NC(=O)Cc2cccs2)CC1
InChIInChI=1S/C22H26N6O4S2/c23-16-22(6-7-22)26-21(30)18(25-20(29)14-17-4-3-13-33-17)15-34(31,32)28-11-9-27(10-12-28)19-5-1-2-8-24-19/h1-5,8,13,18H,6-7,9-12,14-15H2,(H,25,29)(H,26,30)/t18-/m0/s1
InChIKeyOGPQNXBUXVLCOW-SFHVURJKSA-N
MW502.62 g/mol
LogP0.49
Rot. Bonds9

About (2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide (PubChem CID 162644319) has the molecular formula C22H26N6O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide
PubChem CID162644319
Molecular FormulaC22H26N6O4S2
Molecular Weight502.62 g/mol
Exact Mass502.15
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)NC(=O)Cc2cccs2)CC1
InChIInChI=1S/C22H26N6O4S2/c23-16-22(6-7-22)26-21(30)18(25-20(29)14-17-4-3-13-33-17)15-34(31,32)28-11-9-27(10-12-28)19-5-1-2-8-24-19/h1-5,8,13,18H,6-7,9-12,14-15H2,(H,25,29)(H,26,30)/t18-/m0/s1
InChIKeyOGPQNXBUXVLCOW-SFHVURJKSA-N
XLogP0.49
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide (CID 162644319) is (2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)NC(=O)Cc2cccs2)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide?
The InChIKey is OGPQNXBUXVLCOW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N6O4S2/c23-16-22(6-7-22)26-21(30)18(25-20(29)14-17-4-3-13-33-17)15-34(31,32)28-11-9-27(10-12-28)19-5-1-2-8-24-19/h1-5,8,13,18H,6-7,9-12,14-15H2,(H,25,29)(H,26,30)/t18-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide has a molecular weight of 502.62 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide is sourced from PubChem (CID 162644319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).