(4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide

C22H29N5O2S2 — CID 55942254

IUPAC(4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide
SMILESCSc1nnc(CCCNC(=O)[C@@H]2CSCN2C(=O)c2ccccc2)n1C1CCCC1
InChIInChI=1S/C22H29N5O2S2/c1-30-22-25-24-19(27(22)17-10-5-6-11-17)12-7-13-23-20(28)18-14-31-15-26(18)21(29)16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyOGIJQIYNBVWTFU-SFHVURJKSA-N
MW459.64 g/mol
LogP3.38
Rot. Bonds8

About (4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 55942254) has the molecular formula C22H29N5O2S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is (4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide
PubChem CID55942254
Molecular FormulaC22H29N5O2S2
Molecular Weight459.64 g/mol
Exact Mass459.18
IUPAC Name(4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide
SMILESCSc1nnc(CCCNC(=O)[C@@H]2CSCN2C(=O)c2ccccc2)n1C1CCCC1
InChIInChI=1S/C22H29N5O2S2/c1-30-22-25-24-19(27(22)17-10-5-6-11-17)12-7-13-23-20(28)18-14-31-15-26(18)21(29)16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyOGIJQIYNBVWTFU-SFHVURJKSA-N
XLogP3.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide (CID 55942254) is (4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide is CSc1nnc(CCCNC(=O)[C@@H]2CSCN2C(=O)c2ccccc2)n1C1CCCC1.
What is the InChIKey of (4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is OGIJQIYNBVWTFU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N5O2S2/c1-30-22-25-24-19(27(22)17-10-5-6-11-17)12-7-13-23-20(28)18-14-31-15-26(18)21(29)16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3,(H,23,28)/t18-/m0/s1.
What are the key properties of (4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 459.64 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 55942254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).