1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone

C16H21N3OS — CID 82194200

IUPAC1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone
SMILESNc1nc2c(s1)CN(C(=O)C13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C16H21N3OS/c17-15-18-12-7-19(8-13(12)21-15)14(20)16-4-9-1-10(5-16)3-11(2-9)6-16/h9-11H,1-8H2,(H2,17,18)
InChIKeyWWLPHPJPTNMPCN-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.78
Rot. Bonds1

About 1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone

1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone (PubChem CID 82194200) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone
PubChem CID82194200
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone
SMILESNc1nc2c(s1)CN(C(=O)C13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C16H21N3OS/c17-15-18-12-7-19(8-13(12)21-15)14(20)16-4-9-1-10(5-16)3-11(2-9)6-16/h9-11H,1-8H2,(H2,17,18)
InChIKeyWWLPHPJPTNMPCN-UHFFFAOYSA-N
XLogP2.78
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone?
The IUPAC name of 1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone (CID 82194200) is 1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone.
What is the SMILES notation for 1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone?
The canonical SMILES for 1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone is Nc1nc2c(s1)CN(C(=O)C13CC4CC(CC(C4)C1)C3)C2.
What is the InChIKey of 1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone?
The InChIKey is WWLPHPJPTNMPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-15-18-12-7-19(8-13(12)21-15)14(20)16-4-9-1-10(5-16)3-11(2-9)6-16/h9-11H,1-8H2,(H2,17,18).
What are the key properties of 1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone?
1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone has a molecular weight of 303.43 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(2-amino-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)methanone is sourced from PubChem (CID 82194200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).