3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid

C18H25N3O4S — CID 18920275

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid
SMILESC=C1CCC(Cc2nsnc2C2=CCCN(C)C2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23N3S.C2H2O4/c1-12-5-7-13(8-6-12)10-15-16(18-20-17-15)14-4-3-9-19(2)11-14;3-1(4)2(5)6/h4,13H,1,3,5-11H2,2H3;(H,3,4)(H,5,6)
InChIKeyQKCSFOPKVTZGDN-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.70
Rot. Bonds3

About 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid (PubChem CID 18920275) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid
PubChem CID18920275
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid
SMILESC=C1CCC(Cc2nsnc2C2=CCCN(C)C2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23N3S.C2H2O4/c1-12-5-7-13(8-6-12)10-15-16(18-20-17-15)14-4-3-9-19(2)11-14;3-1(4)2(5)6/h4,13H,1,3,5-11H2,2H3;(H,3,4)(H,5,6)
InChIKeyQKCSFOPKVTZGDN-UHFFFAOYSA-N
XLogP2.70
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid (CID 18920275) is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid is C=C1CCC(Cc2nsnc2C2=CCCN(C)C2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid?
The InChIKey is QKCSFOPKVTZGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S.C2H2O4/c1-12-5-7-13(8-6-12)10-15-16(18-20-17-15)14-4-3-9-19(2)11-14;3-1(4)2(5)6/h4,13H,1,3,5-11H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid?
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid has a molecular weight of 379.48 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[(4-methylidenecyclohexyl)methyl]-1,2,5-thiadiazole;oxalic acid is sourced from PubChem (CID 18920275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).