N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine

C33H53N3S2 — CID 123674979

About N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine

N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine (PubChem CID 123674979) has the molecular formula C33H53N3S2 and a molecular weight of 555.94 g/mol. Its IUPAC name is N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine
• PubChem CID: 123674979
• Molecular Formula: C33H53N3S2
• Molecular Weight: 555.94 g/mol
• Exact Mass: 555.37
• IUPAC Name: N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine
• SMILES: Cc1c(N(C)CC(C)C)sc2c1C(C)(CC1CC1N(C)c1nc3c(s1)C(C)(C)CCC3(C)C)CCC2(C)C
• InChI: InChI=1S/C33H53N3S2/c1-20(2)19-35(11)28-21(3)24-26(37-28)31(6,7)15-16-33(24,10)18-22-17-23(22)36(12)29-34-25-27(38-29)32(8,9)14-13-30(25,4)5/h20,22-23H,13-19H2,1-12H3
• InChIKey: VADZIKBNVUNNPI-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 19.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.94
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine?

The IUPAC name of N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine (CID 123674979) is N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine.

What is the SMILES notation for N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine?

The canonical SMILES for N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine is Cc1c(N(C)CC(C)C)sc2c1C(C)(CC1CC1N(C)c1nc3c(s1)C(C)(C)CCC3(C)C)CCC2(C)C.

What is the InChIKey of N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine?

The InChIKey is VADZIKBNVUNNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N3S2/c1-20(2)19-35(11)28-21(3)24-26(37-28)31(6,7)15-16-33(24,10)18-22-17-23(22)36(12)29-34-25-27(38-29)32(8,9)14-13-30(25,4)5/h20,22-23H,13-19H2,1-12H3.

What are the key properties of N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine?

N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine has a molecular weight of 555.94 g/mol, XLogP of 9.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,4,4,7,7-pentamethyl-N-[2-[[3,4,7,7-tetramethyl-2-[methyl(2-methylpropyl)amino]-5,6-dihydro-1-benzothiophen-4-yl]methyl]cyclopropyl]-5,6-dihydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 123674979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).