N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide

C18H16ClN3O3S2 — CID 168925382

IUPACN-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide
SMILESO=C(Nc1ncc(-c2ccc3cnc(Cl)cc3c2)s1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C18H16ClN3O3S2/c19-16-8-14-7-12(1-2-13(14)9-20-16)15-10-21-18(26-15)22-17(23)11-3-5-27(24,25)6-4-11/h1-2,7-11H,3-6H2,(H,21,22,23)
InChIKeyYMEQJLLGKXKYAJ-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.78
Rot. Bonds3

About N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide

N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide (PubChem CID 168925382) has the molecular formula C18H16ClN3O3S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide
PubChem CID168925382
Molecular FormulaC18H16ClN3O3S2
Molecular Weight421.93 g/mol
Exact Mass421.03
IUPAC NameN-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide
SMILESO=C(Nc1ncc(-c2ccc3cnc(Cl)cc3c2)s1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C18H16ClN3O3S2/c19-16-8-14-7-12(1-2-13(14)9-20-16)15-10-21-18(26-15)22-17(23)11-3-5-27(24,25)6-4-11/h1-2,7-11H,3-6H2,(H,21,22,23)
InChIKeyYMEQJLLGKXKYAJ-UHFFFAOYSA-N
XLogP3.78
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]thiane-4-carboxamide
CID 176646521
(3R)-N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]oxolane-3-carboxamide
CID 168925210
N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)oxane-4-carboxamide
CID 168925799
N-(5-phenyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 10125249
1-cyclopropyl-N-[5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 167847958
N-[5-(3-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 87405192
1-methyl-N-[5-(1,7-naphthyridin-3-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 168925803
1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide;molecular hydrogen
CID 178083926
(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 40952904
N-[5-(4-cyano-3-propan-2-ylphenyl)-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 168925758
(1R,5S)-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide
CID 154871747
N-(5-ethynyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 144888956

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide (CID 168925382) is N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide is O=C(Nc1ncc(-c2ccc3cnc(Cl)cc3c2)s1)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide?
The InChIKey is YMEQJLLGKXKYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S2/c19-16-8-14-7-12(1-2-13(14)9-20-16)15-10-21-18(26-15)22-17(23)11-3-5-27(24,25)6-4-11/h1-2,7-11H,3-6H2,(H,21,22,23).
What are the key properties of N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide?
N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 421.93 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 168925382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).