2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline

C31H45N3S2 — CID 158029359

About 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline

2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline (PubChem CID 158029359) has the molecular formula C31H45N3S2 and a molecular weight of 523.86 g/mol. Its IUPAC name is 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline.

Molecular Properties

• Compound Name: 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline
• PubChem CID: 158029359
• Molecular Formula: C31H45N3S2
• Molecular Weight: 523.86 g/mol
• Exact Mass: 523.31
• IUPAC Name: 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline
• SMILES: CC(C)c1cnc2c(c1)CCCC2.CC(C)c1nc2c(s1)CCC2.CC(C)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C12H17N.C10H15NS.C9H13NS/c1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)9-10-7-4-3-5-8(7)11-9/h7-9H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3
• InChIKey: FGZMELZWYWWPBW-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.86
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline?

The IUPAC name of 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline (CID 158029359) is 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline.

What is the SMILES notation for 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline?

The canonical SMILES for 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline is CC(C)c1cnc2c(c1)CCCC2.CC(C)c1nc2c(s1)CCC2.CC(C)c1nc2c(s1)CCCC2.

What is the InChIKey of 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline?

The InChIKey is FGZMELZWYWWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.C10H15NS.C9H13NS/c1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)9-10-7-4-3-5-8(7)11-9/h7-9H,3-6H2,1-2H3;7H,3-6H2,1-2H3;6H,3-5H2,1-2H3.

What are the key properties of 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline?

2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline has a molecular weight of 523.86 g/mol, XLogP of 8.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;3-propan-2-yl-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 158029359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).