(4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide

C26H30ClN9O3S — CID 70702104

IUPAC(4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSC[C@H]2C(=O)NCC(=O)NO)n1
InChIInChI=1S/C26H30ClN9O3S/c1-17-6-2-4-8-19(17)29-24-30-25(35-12-10-34(11-13-35)20-9-5-3-7-18(20)27)32-26(31-24)36-16-40-15-21(36)23(38)28-14-22(37)33-39/h2-9,21,39H,10-16H2,1H3,(H,28,38)(H,33,37)(H,29,30,31,32)/t21-/m0/s1
InChIKeySWGUSXUCDNDAQJ-NRFANRHFSA-N
MW584.11 g/mol
LogP2.40
Rot. Bonds8

About (4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 70702104) has the molecular formula C26H30ClN9O3S and a molecular weight of 584.11 g/mol. Its IUPAC name is (4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
PubChem CID70702104
Molecular FormulaC26H30ClN9O3S
Molecular Weight584.11 g/mol
Exact Mass583.19
IUPAC Name(4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1ccccc1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSC[C@H]2C(=O)NCC(=O)NO)n1
InChIInChI=1S/C26H30ClN9O3S/c1-17-6-2-4-8-19(17)29-24-30-25(35-12-10-34(11-13-35)20-9-5-3-7-18(20)27)32-26(31-24)36-16-40-15-21(36)23(38)28-14-22(37)33-39/h2-9,21,39H,10-16H2,1H3,(H,28,38)(H,33,37)(H,29,30,31,32)/t21-/m0/s1
InChIKeySWGUSXUCDNDAQJ-NRFANRHFSA-N
XLogP2.40
TPSA138.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.11
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide (CID 70702104) is (4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1Nc1nc(N2CCN(c3ccccc3Cl)CC2)nc(N2CSC[C@H]2C(=O)NCC(=O)NO)n1.
What is the InChIKey of (4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is SWGUSXUCDNDAQJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30ClN9O3S/c1-17-6-2-4-8-19(17)29-24-30-25(35-12-10-34(11-13-35)20-9-5-3-7-18(20)27)32-26(31-24)36-16-40-15-21(36)23(38)28-14-22(37)33-39/h2-9,21,39H,10-16H2,1H3,(H,28,38)(H,33,37)(H,29,30,31,32)/t21-/m0/s1.
What are the key properties of (4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 584.11 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 70702104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).