7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide

C18H24N2OS2 — CID 167991575

IUPAC7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide
SMILESCC(C)c1ccc(-c2csc(N3CCC(C)S(=O)CC3)n2)cc1
InChIInChI=1S/C18H24N2OS2/c1-13(2)15-4-6-16(7-5-15)17-12-22-18(19-17)20-9-8-14(3)23(21)11-10-20/h4-7,12-14H,8-11H2,1-3H3
InChIKeyNIGOABGKTDOZAG-UHFFFAOYSA-N
MW348.54 g/mol
LogP4.28
Rot. Bonds3

About 7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide

7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide (PubChem CID 167991575) has the molecular formula C18H24N2OS2 and a molecular weight of 348.54 g/mol. Its IUPAC name is 7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide
PubChem CID167991575
Molecular FormulaC18H24N2OS2
Molecular Weight348.54 g/mol
Exact Mass348.13
IUPAC Name7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide
SMILESCC(C)c1ccc(-c2csc(N3CCC(C)S(=O)CC3)n2)cc1
InChIInChI=1S/C18H24N2OS2/c1-13(2)15-4-6-16(7-5-15)17-12-22-18(19-17)20-9-8-14(3)23(21)11-10-20/h4-7,12-14H,8-11H2,1-3H3
InChIKeyNIGOABGKTDOZAG-UHFFFAOYSA-N
XLogP4.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-2-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,3-thiazole
CID 124744189
(4-fluorophenyl)-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-4-yl]methanol
CID 133372528
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 133371229
4-methyl-2-[4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 167850001
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 133371960
1-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907689
4-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole
CID 166227981
2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-(4-propan-2-ylphenyl)-1,3-thiazole
CID 167978552
1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907711
1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907749
1-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907660
2-(4-ethoxypiperidin-1-yl)-4-(4-fluorophenyl)-1,3-thiazole
CID 133371636

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide?
The IUPAC name of 7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide (CID 167991575) is 7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide.
What is the SMILES notation for 7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide?
The canonical SMILES for 7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide is CC(C)c1ccc(-c2csc(N3CCC(C)S(=O)CC3)n2)cc1.
What is the InChIKey of 7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide?
The InChIKey is NIGOABGKTDOZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS2/c1-13(2)15-4-6-16(7-5-15)17-12-22-18(19-17)20-9-8-14(3)23(21)11-10-20/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of 7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide?
7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide has a molecular weight of 348.54 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-1,4-thiazepane 1-oxide is sourced from PubChem (CID 167991575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).