N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide

C25H31F4N5O5S2 — CID 156774430

IUPACN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2cnc(N3CCN(CCCOC(F)F)C[C@H]3COC(F)F)s2)cc1
InChIInChI=1S/C25H31F4N5O5S2/c1-2-41(36,37)19-6-4-17(5-7-19)20(8-9-30)32-22(35)21-14-31-25(40-21)34-12-11-33(10-3-13-38-23(26)27)15-18(34)16-39-24(28)29/h4-7,14,18,20,23-24H,2-3,8,10-13,15-16H2,1H3,(H,32,35)/t18-,20-/m0/s1
InChIKeyANVLCXYPWYXGRL-ICSRJNTNSA-N
MW621.68 g/mol
LogP3.68
Rot. Bonds15

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 156774430) has the molecular formula C25H31F4N5O5S2 and a molecular weight of 621.68 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID156774430
Molecular FormulaC25H31F4N5O5S2
Molecular Weight621.68 g/mol
Exact Mass621.17
IUPAC NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2cnc(N3CCN(CCCOC(F)F)C[C@H]3COC(F)F)s2)cc1
InChIInChI=1S/C25H31F4N5O5S2/c1-2-41(36,37)19-6-4-17(5-7-19)20(8-9-30)32-22(35)21-14-31-25(40-21)34-12-11-33(10-3-13-38-23(26)27)15-18(34)16-39-24(28)29/h4-7,14,18,20,23-24H,2-3,8,10-13,15-16H2,1H3,(H,32,35)/t18-,20-/m0/s1
InChIKeyANVLCXYPWYXGRL-ICSRJNTNSA-N
XLogP3.68
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.68
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide (CID 156774430) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2cnc(N3CCN(CCCOC(F)F)C[C@H]3COC(F)F)s2)cc1.
What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is ANVLCXYPWYXGRL-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H31F4N5O5S2/c1-2-41(36,37)19-6-4-17(5-7-19)20(8-9-30)32-22(35)21-14-31-25(40-21)34-12-11-33(10-3-13-38-23(26)27)15-18(34)16-39-24(28)29/h4-7,14,18,20,23-24H,2-3,8,10-13,15-16H2,1H3,(H,32,35)/t18-,20-/m0/s1.
What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 621.68 g/mol, XLogP of 3.68, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxy)propyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156774430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).