2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole

C16H18FN5O2S2 — CID 30756290

IUPAC2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1cn2nc(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc2n1
InChIInChI=1S/C16H18FN5O2S2/c1-12-11-22-15(18-12)25-16(19-22)20-7-2-8-21(10-9-20)26(23,24)14-5-3-13(17)4-6-14/h3-6,11H,2,7-10H2,1H3
InChIKeyIPVQJJWCYOONQH-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.14
Rot. Bonds3

About 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole

2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 30756290) has the molecular formula C16H18FN5O2S2 and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID30756290
Molecular FormulaC16H18FN5O2S2
Molecular Weight395.49 g/mol
Exact Mass395.09
IUPAC Name2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1cn2nc(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc2n1
InChIInChI=1S/C16H18FN5O2S2/c1-12-11-22-15(18-12)25-16(19-22)20-7-2-8-21(10-9-20)26(23,24)14-5-3-13(17)4-6-14/h3-6,11H,2,7-10H2,1H3
InChIKeyIPVQJJWCYOONQH-UHFFFAOYSA-N
XLogP2.14
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole (CID 30756290) is 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole is Cc1cn2nc(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc2n1.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is IPVQJJWCYOONQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2S2/c1-12-11-22-15(18-12)25-16(19-22)20-7-2-8-21(10-9-20)26(23,24)14-5-3-13(17)4-6-14/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole?
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 395.49 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-6-methylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 30756290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).