N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide

C18H21N3O2S — CID 154855059

IUPACN-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide
SMILESCc1ccccc1-c1nnsc1C(=O)NCC1(C)CC2CCC1O2
InChIInChI=1S/C18H21N3O2S/c1-11-5-3-4-6-13(11)15-16(24-21-20-15)17(22)19-10-18(2)9-12-7-8-14(18)23-12/h3-6,12,14H,7-10H2,1-2H3,(H,19,22)
InChIKeyKZUOYBCVSGAKJA-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.20
Rot. Bonds4

About N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide

N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide (PubChem CID 154855059) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide
PubChem CID154855059
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide
SMILESCc1ccccc1-c1nnsc1C(=O)NCC1(C)CC2CCC1O2
InChIInChI=1S/C18H21N3O2S/c1-11-5-3-4-6-13(11)15-16(24-21-20-15)17(22)19-10-18(2)9-12-7-8-14(18)23-12/h3-6,12,14H,7-10H2,1-2H3,(H,19,22)
InChIKeyKZUOYBCVSGAKJA-UHFFFAOYSA-N
XLogP3.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide?
The IUPAC name of N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide (CID 154855059) is N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide is Cc1ccccc1-c1nnsc1C(=O)NCC1(C)CC2CCC1O2.
What is the InChIKey of N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide?
The InChIKey is KZUOYBCVSGAKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-11-5-3-4-6-13(11)15-16(24-21-20-15)17(22)19-10-18(2)9-12-7-8-14(18)23-12/h3-6,12,14H,7-10H2,1-2H3,(H,19,22).
What are the key properties of N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide?
N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)methyl]-4-(2-methylphenyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 154855059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).