2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide

C15H22N4OS — CID 98168583

IUPAC2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)N(CC(=O)Nc1nncs1)C[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C15H22N4OS/c1-10(2)19(7-13-6-11-3-4-12(13)5-11)8-14(20)17-15-18-16-9-21-15/h3-4,9-13H,5-8H2,1-2H3,(H,17,18,20)/t11-,12-,13-/m0/s1
InChIKeyYNVGVBSJVJVMRU-AVGNSLFASA-N
MW306.44 g/mol
LogP2.40
Rot. Bonds6

About 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide

2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 98168583) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide
PubChem CID98168583
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)N(CC(=O)Nc1nncs1)C[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C15H22N4OS/c1-10(2)19(7-13-6-11-3-4-12(13)5-11)8-14(20)17-15-18-16-9-21-15/h3-4,9-13H,5-8H2,1-2H3,(H,17,18,20)/t11-,12-,13-/m0/s1
InChIKeyYNVGVBSJVJVMRU-AVGNSLFASA-N
XLogP2.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.40
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 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 98168583) is 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide is CC(C)N(CC(=O)Nc1nncs1)C[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is YNVGVBSJVJVMRU-AVGNSLFASA-N. The full InChI is InChI=1S/C15H22N4OS/c1-10(2)19(7-13-6-11-3-4-12(13)5-11)8-14(20)17-15-18-16-9-21-15/h3-4,9-13H,5-8H2,1-2H3,(H,17,18,20)/t11-,12-,13-/m0/s1.
What are the key properties of 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide?
2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 306.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]-N-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 98168583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).