1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine

C18H20F4N6S2 — CID 139358780

IUPAC1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine
SMILESCSNCC1CN(c2ccnc(-c3cnc4sc(C(F)F)cn34)n2)CC(C)C1(F)F
InChIInChI=1S/C18H20F4N6S2/c1-10-7-27(8-11(5-25-29-2)18(10,21)22)14-3-4-23-16(26-14)12-6-24-17-28(12)9-13(30-17)15(19)20/h3-4,6,9-11,15,25H,5,7-8H2,1-2H3
InChIKeyVUGAYSZEBZIHQT-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.37
Rot. Bonds6

About 1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine

1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine (PubChem CID 139358780) has the molecular formula C18H20F4N6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine.

Molecular Properties

Compound Name1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine
PubChem CID139358780
Molecular FormulaC18H20F4N6S2
Molecular Weight460.53 g/mol
Exact Mass460.11
IUPAC Name1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine
SMILESCSNCC1CN(c2ccnc(-c3cnc4sc(C(F)F)cn34)n2)CC(C)C1(F)F
InChIInChI=1S/C18H20F4N6S2/c1-10-7-27(8-11(5-25-29-2)18(10,21)22)14-3-4-23-16(26-14)12-6-24-17-28(12)9-13(30-17)15(19)20/h3-4,6,9-11,15,25H,5,7-8H2,1-2H3
InChIKeyVUGAYSZEBZIHQT-UHFFFAOYSA-N
XLogP4.37
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine with MolForge

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Related Compounds

CID 70755095
CID 70755095
CID 139343299
CID 139343299
CID 139343336
CID 139343336
CID 139343758
CID 139343758
CID 139343760
CID 139343760
CID 139343883
CID 139343883
CID 139357771
CID 139357771
CID 139358272
CID 139358272
CID 139358356
CID 139358356
CID 139358359
CID 139358359
CID 139358363
CID 139358363
CID 139358370
CID 139358370

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine?
The IUPAC name of 1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine (CID 139358780) is 1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine.
What is the SMILES notation for 1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine?
The canonical SMILES for 1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine is CSNCC1CN(c2ccnc(-c3cnc4sc(C(F)F)cn34)n2)CC(C)C1(F)F.
What is the InChIKey of 1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine?
The InChIKey is VUGAYSZEBZIHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N6S2/c1-10-7-27(8-11(5-25-29-2)18(10,21)22)14-3-4-23-16(26-14)12-6-24-17-28(12)9-13(30-17)15(19)20/h3-4,6,9-11,15,25H,5,7-8H2,1-2H3.
What are the key properties of 1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine?
1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine has a molecular weight of 460.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[2-(difluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-5-methylpiperidin-3-yl]-N-methylsulfanylmethanamine is sourced from PubChem (CID 139358780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).