N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide

C18H19N3O2S — CID 99794690

IUPACN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide
SMILESCOc1ccc(-c2nnsc2C(=O)NC[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C18H19N3O2S/c1-23-15-6-4-12(5-7-15)16-17(24-21-20-16)18(22)19-10-14-9-11-2-3-13(14)8-11/h2-7,11,13-14H,8-10H2,1H3,(H,19,22)/t11-,13-,14-/m1/s1
InChIKeyYYWFASJTLNXTAU-MRVWCRGKSA-N
MW341.44 g/mol
LogP3.16
Rot. Bonds5

About N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide

N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide (PubChem CID 99794690) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide
PubChem CID99794690
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide
SMILESCOc1ccc(-c2nnsc2C(=O)NC[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C18H19N3O2S/c1-23-15-6-4-12(5-7-15)16-17(24-21-20-16)18(22)19-10-14-9-11-2-3-13(14)8-11/h2-7,11,13-14H,8-10H2,1H3,(H,19,22)/t11-,13-,14-/m1/s1
InChIKeyYYWFASJTLNXTAU-MRVWCRGKSA-N
XLogP3.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide?
The IUPAC name of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide (CID 99794690) is N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide.
What is the SMILES notation for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide?
The canonical SMILES for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide is COc1ccc(-c2nnsc2C(=O)NC[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1.
What is the InChIKey of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide?
The InChIKey is YYWFASJTLNXTAU-MRVWCRGKSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-23-15-6-4-12(5-7-15)16-17(24-21-20-16)18(22)19-10-14-9-11-2-3-13(14)8-11/h2-7,11,13-14H,8-10H2,1H3,(H,19,22)/t11-,13-,14-/m1/s1.
What are the key properties of N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide?
N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-methoxyphenyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 99794690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).