N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine

C24H30N4S — CID 175084157

IUPACN-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine
SMILESCC1(C)[C@@H]2Cc3cc(-c4nnc(NC56CC7CC(CC(C7)C5)C6)s4)ncc3[C@H]1C2
InChIInChI=1S/C24H30N4S/c1-23(2)17-6-16-7-20(25-12-18(16)19(23)8-17)21-27-28-22(29-21)26-24-9-13-3-14(10-24)5-15(4-13)11-24/h7,12-15,17,19H,3-6,8-11H2,1-2H3,(H,26,28)/t13?,14?,15?,17-,19-,24?/m1/s1
InChIKeyTZUZRNPAWNZKHR-AQIXVEALSA-N
MW406.60 g/mol
LogP5.67
Rot. Bonds3

About N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine

N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 175084157) has the molecular formula C24H30N4S and a molecular weight of 406.60 g/mol. Its IUPAC name is N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine
PubChem CID175084157
Molecular FormulaC24H30N4S
Molecular Weight406.60 g/mol
Exact Mass406.22
IUPAC NameN-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine
SMILESCC1(C)[C@@H]2Cc3cc(-c4nnc(NC56CC7CC(CC(C7)C5)C6)s4)ncc3[C@H]1C2
InChIInChI=1S/C24H30N4S/c1-23(2)17-6-16-7-20(25-12-18(16)19(23)8-17)21-27-28-22(29-21)26-24-9-13-3-14(10-24)5-15(4-13)11-24/h7,12-15,17,19H,3-6,8-11H2,1-2H3,(H,26,28)/t13?,14?,15?,17-,19-,24?/m1/s1
InChIKeyTZUZRNPAWNZKHR-AQIXVEALSA-N
XLogP5.67
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine (CID 175084157) is N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine is CC1(C)[C@@H]2Cc3cc(-c4nnc(NC56CC7CC(CC(C7)C5)C6)s4)ncc3[C@H]1C2.
What is the InChIKey of N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is TZUZRNPAWNZKHR-AQIXVEALSA-N. The full InChI is InChI=1S/C24H30N4S/c1-23(2)17-6-16-7-20(25-12-18(16)19(23)8-17)21-27-28-22(29-21)26-24-9-13-3-14(10-24)5-15(4-13)11-24/h7,12-15,17,19H,3-6,8-11H2,1-2H3,(H,26,28)/t13?,14?,15?,17-,19-,24?/m1/s1.
What are the key properties of N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine?
N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 406.60 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 175084157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).