N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C25H35F3N6OS2 — CID 169183768

About N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 169183768) has the molecular formula C25H35F3N6OS2 and a molecular weight of 556.72 g/mol. Its IUPAC name is N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 169183768
• Molecular Formula: C25H35F3N6OS2
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.23
• IUPAC Name: N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: C=C(C)N1CCC(S(=C)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnc(C(C)C)s4)n3)CC2)CC1
• InChI: InChI=1S/C25H35F3N6OS2/c1-16(2)23-29-15-21(36-23)22-20(25(26,27)28)14-30-24(32-22)31-18-6-12-34(13-7-18)37(5,35)19-8-10-33(11-9-19)17(3)4/h14-16,18-19H,3,5-13H2,1-2,4H3,(H,30,31,32)
• InChIKey: KFMRFNLZRVSYDM-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 169183768) is N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine is C=C(C)N1CCC(S(=C)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnc(C(C)C)s4)n3)CC2)CC1.

What is the InChIKey of N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is KFMRFNLZRVSYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N6OS2/c1-16(2)23-29-15-21(36-23)22-20(25(26,27)28)14-30-24(32-22)31-18-6-12-34(13-7-18)37(5,35)19-8-10-33(11-9-19)17(3)4/h14-16,18-19H,3,5-13H2,1-2,4H3,(H,30,31,32).

What are the key properties of N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine?

N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 556.72 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[methylidene-oxo-(1-prop-1-en-2-ylpiperidin-4-yl)-λ6-sulfanyl]piperidin-4-yl]-4-(2-propan-2-yl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 169183768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).