N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide

C23H24N4O2S — CID 55756047

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide
SMILESCn1c(=O)cc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c2ccccc21
InChIInChI=1S/C23H24N4O2S/c1-27-18-5-3-2-4-16(18)17(9-19(27)28)20(29)24-22-26-25-21(30-22)23-10-13-6-14(11-23)8-15(7-13)12-23/h2-5,9,13-15H,6-8,10-12H2,1H3,(H,24,26,29)
InChIKeyJKNRTRAJUXRXET-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.11
Rot. Bonds3

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide (PubChem CID 55756047) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide
PubChem CID55756047
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide
SMILESCn1c(=O)cc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c2ccccc21
InChIInChI=1S/C23H24N4O2S/c1-27-18-5-3-2-4-16(18)17(9-19(27)28)20(29)24-22-26-25-21(30-22)23-10-13-6-14(11-23)8-15(7-13)12-23/h2-5,9,13-15H,6-8,10-12H2,1H3,(H,24,26,29)
InChIKeyJKNRTRAJUXRXET-UHFFFAOYSA-N
XLogP4.11
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide (CID 55756047) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide is Cn1c(=O)cc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c2ccccc21.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide?
The InChIKey is JKNRTRAJUXRXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-27-18-5-3-2-4-16(18)17(9-19(27)28)20(29)24-22-26-25-21(30-22)23-10-13-6-14(11-23)8-15(7-13)12-23/h2-5,9,13-15H,6-8,10-12H2,1H3,(H,24,26,29).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide is sourced from PubChem (CID 55756047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).