2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide

C19H25N3O2S — CID 90625499

IUPAC2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C19H25N3O2S/c23-15(10-19-7-11-4-12(8-19)6-13(5-11)9-19)22-18-21-14-2-1-3-20-17(24)16(14)25-18/h11-13H,1-10H2,(H,20,24)(H,21,22,23)
InChIKeyVQJWBPIKOOYEAF-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.36
Rot. Bonds3

About 2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide

2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide (PubChem CID 90625499) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
PubChem CID90625499
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C19H25N3O2S/c23-15(10-19-7-11-4-12(8-19)6-13(5-11)9-19)22-18-21-14-2-1-3-20-17(24)16(14)25-18/h11-13H,1-10H2,(H,20,24)(H,21,22,23)
InChIKeyVQJWBPIKOOYEAF-UHFFFAOYSA-N
XLogP3.36
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide (CID 90625499) is 2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1nc2c(s1)C(=O)NCCC2.
What is the InChIKey of 2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
The InChIKey is VQJWBPIKOOYEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c23-15(10-19-7-11-4-12(8-19)6-13(5-11)9-19)22-18-21-14-2-1-3-20-17(24)16(14)25-18/h11-13H,1-10H2,(H,20,24)(H,21,22,23).
What are the key properties of 2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide has a molecular weight of 359.50 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide is sourced from PubChem (CID 90625499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).