[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

C30H27F6N3O4S2 — CID 142601835

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21
InChIInChI=1S/C30H27F6N3O4S2/c1-37(27(42)43-15-17-10-21(29(31,32)33)13-22(11-17)30(34,35)36)24-5-4-19-2-3-20(12-23(19)24)18-6-8-38(9-7-18)25(40)14-39-26(41)16-45-28(39)44/h2-3,6,10-13,24H,4-5,7-9,14-16H2,1H3
InChIKeyPYOQGBLIQSJZTM-UHFFFAOYSA-N
MW671.68 g/mol
LogP6.46
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142601835) has the molecular formula C30H27F6N3O4S2 and a molecular weight of 671.68 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID142601835
Molecular FormulaC30H27F6N3O4S2
Molecular Weight671.68 g/mol
Exact Mass671.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21
InChIInChI=1S/C30H27F6N3O4S2/c1-37(27(42)43-15-17-10-21(29(31,32)33)13-22(11-17)30(34,35)36)24-5-4-19-2-3-20(12-23(19)24)18-6-8-38(9-7-18)25(40)14-39-26(41)16-45-28(39)44/h2-3,6,10-13,24H,4-5,7-9,14-16H2,1H3
InChIKeyPYOQGBLIQSJZTM-UHFFFAOYSA-N
XLogP6.46
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.68
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142601835) is [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is CN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is PYOQGBLIQSJZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N3O4S2/c1-37(27(42)43-15-17-10-21(29(31,32)33)13-22(11-17)30(34,35)36)24-5-4-19-2-3-20(12-23(19)24)18-6-8-38(9-7-18)25(40)14-39-26(41)16-45-28(39)44/h2-3,6,10-13,24H,4-5,7-9,14-16H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?
[3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 671.68 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142601835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).