N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide

C25H26N4O2S2 — CID 4057980

IUPACN-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
SMILESCOc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccc(C(C)(C)C)cc4)n3)nc2c1
InChIInChI=1S/C25H26N4O2S2/c1-15-12-22(26-20-13-18(31-5)10-11-19(15)20)32-14-21(30)27-24-28-23(33-29-24)16-6-8-17(9-7-16)25(2,3)4/h6-13H,14H2,1-5H3,(H,27,29,30)
InChIKeyVKAVFZCBVDJDGY-UHFFFAOYSA-N
MW478.64 g/mol
LogP6.10
Rot. Bonds6

About N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide

N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide (PubChem CID 4057980) has the molecular formula C25H26N4O2S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
PubChem CID4057980
Molecular FormulaC25H26N4O2S2
Molecular Weight478.64 g/mol
Exact Mass478.15
IUPAC NameN-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
SMILESCOc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccc(C(C)(C)C)cc4)n3)nc2c1
InChIInChI=1S/C25H26N4O2S2/c1-15-12-22(26-20-13-18(31-5)10-11-19(15)20)32-14-21(30)27-24-28-23(33-29-24)16-6-8-17(9-7-16)25(2,3)4/h6-13H,14H2,1-5H3,(H,27,29,30)
InChIKeyVKAVFZCBVDJDGY-UHFFFAOYSA-N
XLogP6.10
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide (CID 4057980) is N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide is COc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccc(C(C)(C)C)cc4)n3)nc2c1.
What is the InChIKey of N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide?
The InChIKey is VKAVFZCBVDJDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S2/c1-15-12-22(26-20-13-18(31-5)10-11-19(15)20)32-14-21(30)27-24-28-23(33-29-24)16-6-8-17(9-7-16)25(2,3)4/h6-13H,14H2,1-5H3,(H,27,29,30).
What are the key properties of N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide?
N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide has a molecular weight of 478.64 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4057980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).