[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone

C18H23F2N3OS3 — CID 86898483

IUPAC[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)c3sccc3SC(F)F)CC2)cs1
InChIInChI=1S/C18H23F2N3OS3/c1-18(2,3)16-21-12(11-26-16)10-22-5-7-23(8-6-22)15(24)14-13(4-9-25-14)27-17(19)20/h4,9,11,17H,5-8,10H2,1-3H3
InChIKeyJPPWXQLRCIWYMI-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.77
Rot. Bonds5

About [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone (PubChem CID 86898483) has the molecular formula C18H23F2N3OS3 and a molecular weight of 431.60 g/mol. Its IUPAC name is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone
PubChem CID86898483
Molecular FormulaC18H23F2N3OS3
Molecular Weight431.60 g/mol
Exact Mass431.10
IUPAC Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone
SMILESCC(C)(C)c1nc(CN2CCN(C(=O)c3sccc3SC(F)F)CC2)cs1
InChIInChI=1S/C18H23F2N3OS3/c1-18(2,3)16-21-12(11-26-16)10-22-5-7-23(8-6-22)15(24)14-13(4-9-25-14)27-17(19)20/h4,9,11,17H,5-8,10H2,1-3H3
InChIKeyJPPWXQLRCIWYMI-UHFFFAOYSA-N
XLogP4.77
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone?
The IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone (CID 86898483) is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone is CC(C)(C)c1nc(CN2CCN(C(=O)c3sccc3SC(F)F)CC2)cs1.
What is the InChIKey of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone?
The InChIKey is JPPWXQLRCIWYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3OS3/c1-18(2,3)16-21-12(11-26-16)10-22-5-7-23(8-6-22)15(24)14-13(4-9-25-14)27-17(19)20/h4,9,11,17H,5-8,10H2,1-3H3.
What are the key properties of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone?
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone has a molecular weight of 431.60 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone is sourced from PubChem (CID 86898483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).