1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone

C25H31FN4OS — CID 5033152

IUPAC1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(N1CCCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H31FN4OS/c26-21-4-2-17(3-5-21)13-22-27-24(32-28-22)30-7-1-6-29(8-9-30)23(31)25-14-18-10-19(15-25)12-20(11-18)16-25/h2-5,18-20H,1,6-16H2
InChIKeySNOBQEVLMZDUOH-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.52
Rot. Bonds4

About 1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone

1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 5033152) has the molecular formula C25H31FN4OS and a molecular weight of 454.62 g/mol. Its IUPAC name is 1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID5033152
Molecular FormulaC25H31FN4OS
Molecular Weight454.62 g/mol
Exact Mass454.22
IUPAC Name1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(N1CCCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H31FN4OS/c26-21-4-2-17(3-5-21)13-22-27-24(32-28-22)30-7-1-6-29(8-9-30)23(31)25-14-18-10-19(15-25)12-20(11-18)16-25/h2-5,18-20H,1,6-16H2
InChIKeySNOBQEVLMZDUOH-UHFFFAOYSA-N
XLogP4.52
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone (CID 5033152) is 1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone is O=C(N1CCCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is SNOBQEVLMZDUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4OS/c26-21-4-2-17(3-5-21)13-22-27-24(32-28-22)30-7-1-6-29(8-9-30)23(31)25-14-18-10-19(15-25)12-20(11-18)16-25/h2-5,18-20H,1,6-16H2.
What are the key properties of 1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone?
1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 454.62 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 5033152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).