N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide

C18H19N5O3S — CID 51896525

IUPACN-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C18H19N5O3S/c24-16-11-27-18(26)22(16)15-9-5-4-8-13(15)20-17(25)14-10-19-23(21-14)12-6-2-1-3-7-12/h1-3,6-7,10,13,15H,4-5,8-9,11H2,(H,20,25)/t13-,15+/m0/s1
InChIKeyHKQITRIPGNABFE-DZGCQCFKSA-N
MW385.45 g/mol
LogP2.00
Rot. Bonds4

About N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide

N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide (PubChem CID 51896525) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide
PubChem CID51896525
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC NameN-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide
SMILESO=C(N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C18H19N5O3S/c24-16-11-27-18(26)22(16)15-9-5-4-8-13(15)20-17(25)14-10-19-23(21-14)12-6-2-1-3-7-12/h1-3,6-7,10,13,15H,4-5,8-9,11H2,(H,20,25)/t13-,15+/m0/s1
InChIKeyHKQITRIPGNABFE-DZGCQCFKSA-N
XLogP2.00
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide (CID 51896525) is N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide is O=C(N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is HKQITRIPGNABFE-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H19N5O3S/c24-16-11-27-18(26)22(16)15-9-5-4-8-13(15)20-17(25)14-10-19-23(21-14)12-6-2-1-3-7-12/h1-3,6-7,10,13,15H,4-5,8-9,11H2,(H,20,25)/t13-,15+/m0/s1.
What are the key properties of N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide?
N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 51896525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).