5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine

C31H39N7S2 — CID 142308736

About 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine

5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 142308736) has the molecular formula C31H39N7S2 and a molecular weight of 573.84 g/mol. Its IUPAC name is 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine
• PubChem CID: 142308736
• Molecular Formula: C31H39N7S2
• Molecular Weight: 573.84 g/mol
• Exact Mass: 573.27
• IUPAC Name: 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine
• SMILES: C=C1CNCCN1c1cccc(Nc2nc(C)c(-c3cc4c(c(S(=C)(=C)NC)c3)C(=C)N(C(C)C3CC3)C4)s2)n1
• InChI: InChI=1S/C31H39N7S2/c1-19-17-33-13-14-37(19)28-10-8-9-27(35-28)36-31-34-20(2)30(39-31)24-15-25-18-38(21(3)23-11-12-23)22(4)29(25)26(16-24)40(6,7)32-5/h8-10,15-16,21,23,32-33H,1,4,6-7,11-14,17-18H2,2-3,5H3,(H,34,35,36)
• InChIKey: MNNXAWQNTYBMDM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 68.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.84
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine?

The IUPAC name of 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine (CID 142308736) is 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine?

The canonical SMILES for 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine is C=C1CNCCN1c1cccc(Nc2nc(C)c(-c3cc4c(c(S(=C)(=C)NC)c3)C(=C)N(C(C)C3CC3)C4)s2)n1.

What is the InChIKey of 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine?

The InChIKey is MNNXAWQNTYBMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7S2/c1-19-17-33-13-14-37(19)28-10-8-9-27(35-28)36-31-34-20(2)30(39-31)24-15-25-18-38(21(3)23-11-12-23)22(4)29(25)26(16-24)40(6,7)32-5/h8-10,15-16,21,23,32-33H,1,4,6-7,11-14,17-18H2,2-3,5H3,(H,34,35,36).

What are the key properties of 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine?

5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 573.84 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-cyclopropylethyl)-7-[methylamino(dimethylidene)-λ6-sulfanyl]-1-methylidene-3H-isoindol-5-yl]-4-methyl-N-[6-(2-methylidenepiperazin-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 142308736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).