(1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H19N3O2S — CID 98892495

IUPAC(1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@]3(C)C[C@H]4C=C[C@H]3C4)s2)cc1
InChIInChI=1S/C18H19N3O2S/c1-18(10-11-3-6-13(18)9-11)16(22)19-17-21-20-15(24-17)12-4-7-14(23-2)8-5-12/h3-8,11,13H,9-10H2,1-2H3,(H,19,21,22)/t11-,13-,18+/m0/s1
InChIKeySGTPAUKUKMAKQH-RRUGBERISA-N
MW341.44 g/mol
LogP3.75
Rot. Bonds4

About (1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98892495) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98892495
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@]3(C)C[C@H]4C=C[C@H]3C4)s2)cc1
InChIInChI=1S/C18H19N3O2S/c1-18(10-11-3-6-13(18)9-11)16(22)19-17-21-20-15(24-17)12-4-7-14(23-2)8-5-12/h3-8,11,13H,9-10H2,1-2H3,(H,19,21,22)/t11-,13-,18+/m0/s1
InChIKeySGTPAUKUKMAKQH-RRUGBERISA-N
XLogP3.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 777611
N-{5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl}pentanamide
CID 5925639
4-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 794237
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 769411
N'-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
CID 118716285
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 2180719
3-(4-methoxyphenyl)-N-[5-(pentan-3-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 2675824
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 6461852
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 665132
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3504817
N-{5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-[1,3,4]thiadiazol-2-yl}-3-methyl-butyramide
CID 5965132
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 744048

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98892495) is (1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1ccc(-c2nnc(NC(=O)[C@]3(C)C[C@H]4C=C[C@H]3C4)s2)cc1.
What is the InChIKey of (1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is SGTPAUKUKMAKQH-RRUGBERISA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-18(10-11-3-6-13(18)9-11)16(22)19-17-21-20-15(24-17)12-4-7-14(23-2)8-5-12/h3-8,11,13H,9-10H2,1-2H3,(H,19,21,22)/t11-,13-,18+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98892495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).