(4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide

C19H22F3N5O2S — CID 95349591

IUPAC(4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1nc(C(=O)N2CSC[C@@H]2C(=O)NCC(F)(F)F)nn1-c1ccccc1C(C)C
InChIInChI=1S/C19H22F3N5O2S/c1-11(2)13-6-4-5-7-14(13)27-12(3)24-16(25-27)18(29)26-10-30-8-15(26)17(28)23-9-19(20,21)22/h4-7,11,15H,8-10H2,1-3H3,(H,23,28)/t15-/m1/s1
InChIKeyUABBDOSGSTXNGB-OAHLLOKOSA-N
MW441.48 g/mol
LogP2.89
Rot. Bonds5

About (4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide

(4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 95349591) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is (4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
PubChem CID95349591
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name(4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1nc(C(=O)N2CSC[C@@H]2C(=O)NCC(F)(F)F)nn1-c1ccccc1C(C)C
InChIInChI=1S/C19H22F3N5O2S/c1-11(2)13-6-4-5-7-14(13)27-12(3)24-16(25-27)18(29)26-10-30-8-15(26)17(28)23-9-19(20,21)22/h4-7,11,15H,8-10H2,1-3H3,(H,23,28)/t15-/m1/s1
InChIKeyUABBDOSGSTXNGB-OAHLLOKOSA-N
XLogP2.89
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide (CID 95349591) is (4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide is Cc1nc(C(=O)N2CSC[C@@H]2C(=O)NCC(F)(F)F)nn1-c1ccccc1C(C)C.
What is the InChIKey of (4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is UABBDOSGSTXNGB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-11(2)13-6-4-5-7-14(13)27-12(3)24-16(25-27)18(29)26-10-30-8-15(26)17(28)23-9-19(20,21)22/h4-7,11,15H,8-10H2,1-3H3,(H,23,28)/t15-/m1/s1.
What are the key properties of (4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide?
(4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95349591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).