(3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid

C31H32FN5O7S2 — CID 135284000

IUPAC(3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@@H]3N2CCN(C(=O)O)C[C@H]2c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C31H32FN5O7S2/c1-42-23-8-5-21(28(15-23)43-2)17-37(30-33-19-34-45-30)46(40,41)24-9-10-25-26(11-14-44-29(25)16-24)36-13-12-35(31(38)39)18-27(36)20-3-6-22(32)7-4-20/h3-10,15-16,19,26-27H,11-14,17-18H2,1-2H3,(H,38,39)/t26-,27-/m0/s1
InChIKeyGYDODPMNUSIABY-SVBPBHIXSA-N
MW669.76 g/mol
LogP4.95
Rot. Bonds9

About (3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid

(3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid (PubChem CID 135284000) has the molecular formula C31H32FN5O7S2 and a molecular weight of 669.76 g/mol. Its IUPAC name is (3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid
PubChem CID135284000
Molecular FormulaC31H32FN5O7S2
Molecular Weight669.76 g/mol
Exact Mass669.17
IUPAC Name(3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid
SMILESCOc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@@H]3N2CCN(C(=O)O)C[C@H]2c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C31H32FN5O7S2/c1-42-23-8-5-21(28(15-23)43-2)17-37(30-33-19-34-45-30)46(40,41)24-9-10-25-26(11-14-44-29(25)16-24)36-13-12-35(31(38)39)18-27(36)20-3-6-22(32)7-4-20/h3-10,15-16,19,26-27H,11-14,17-18H2,1-2H3,(H,38,39)/t26-,27-/m0/s1
InChIKeyGYDODPMNUSIABY-SVBPBHIXSA-N
XLogP4.95
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.76
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid (CID 135284000) is (3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc3c(c2)OCC[C@@H]3N2CCN(C(=O)O)C[C@H]2c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of (3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid?
The InChIKey is GYDODPMNUSIABY-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H32FN5O7S2/c1-42-23-8-5-21(28(15-23)43-2)17-37(30-33-19-34-45-30)46(40,41)24-9-10-25-26(11-14-44-29(25)16-24)36-13-12-35(31(38)39)18-27(36)20-3-6-22(32)7-4-20/h3-10,15-16,19,26-27H,11-14,17-18H2,1-2H3,(H,38,39)/t26-,27-/m0/s1.
What are the key properties of (3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid?
(3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid has a molecular weight of 669.76 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4S)-7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]-3,4-dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 135284000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).