5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide

C23H17ClN8O6S — CID 166718386

IUPAC5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide
SMILESO=C1CCC(n2c(O)c3cccc(/N=N/C(=O)c4cc(NC(=O)Nc5ccnc(Cl)c5)sn4)c3c2O)C(=O)N1
InChIInChI=1S/C23H17ClN8O6S/c24-15-8-10(6-7-25-15)26-23(38)28-17-9-13(31-39-17)19(34)30-29-12-3-1-2-11-18(12)22(37)32(21(11)36)14-4-5-16(33)27-20(14)35/h1-3,6-9,14,36-37H,4-5H2,(H,27,33,35)(H2,25,26,28,38)/b30-29+
InChIKeyCTQDGLZUBCHJPE-QVIHXGFCSA-N
MW568.96 g/mol
LogP4.10
Rot. Bonds5

About 5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide

5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide (PubChem CID 166718386) has the molecular formula C23H17ClN8O6S and a molecular weight of 568.96 g/mol. Its IUPAC name is 5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide
PubChem CID166718386
Molecular FormulaC23H17ClN8O6S
Molecular Weight568.96 g/mol
Exact Mass568.07
IUPAC Name5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide
SMILESO=C1CCC(n2c(O)c3cccc(/N=N/C(=O)c4cc(NC(=O)Nc5ccnc(Cl)c5)sn4)c3c2O)C(=O)N1
InChIInChI=1S/C23H17ClN8O6S/c24-15-8-10(6-7-25-15)26-23(38)28-17-9-13(31-39-17)19(34)30-29-12-3-1-2-11-18(12)22(37)32(21(11)36)14-4-5-16(33)27-20(14)35/h1-3,6-9,14,36-37H,4-5H2,(H,27,33,35)(H2,25,26,28,38)/b30-29+
InChIKeyCTQDGLZUBCHJPE-QVIHXGFCSA-N
XLogP4.10
TPSA200.26 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.96
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide (CID 166718386) is 5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide is O=C1CCC(n2c(O)c3cccc(/N=N/C(=O)c4cc(NC(=O)Nc5ccnc(Cl)c5)sn4)c3c2O)C(=O)N1.
What is the InChIKey of 5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide?
The InChIKey is CTQDGLZUBCHJPE-QVIHXGFCSA-N. The full InChI is InChI=1S/C23H17ClN8O6S/c24-15-8-10(6-7-25-15)26-23(38)28-17-9-13(31-39-17)19(34)30-29-12-3-1-2-11-18(12)22(37)32(21(11)36)14-4-5-16(33)27-20(14)35/h1-3,6-9,14,36-37H,4-5H2,(H,27,33,35)(H2,25,26,28,38)/b30-29+.
What are the key properties of 5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide?
5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide has a molecular weight of 568.96 g/mol, XLogP of 4.10, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 166718386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).