2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C18H20F3N5O3S2 — CID 70659861

IUPAC2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC#CC1CN(S(=O)(=O)c2nnc(N)s2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N5O3S2/c1-3-4-14-11-25(31(28,29)16-24-23-15(22)30-16)9-10-26(14)13-7-5-12(6-8-13)17(2,27)18(19,20)21/h5-8,14,27H,9-11H2,1-2H3,(H2,22,23)
InChIKeyJRGFSWMUWTXYIT-UHFFFAOYSA-N
MW475.52 g/mol
LogP1.79
Rot. Bonds4

About 2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 70659861) has the molecular formula C18H20F3N5O3S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID70659861
Molecular FormulaC18H20F3N5O3S2
Molecular Weight475.52 g/mol
Exact Mass475.10
IUPAC Name2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC#CC1CN(S(=O)(=O)c2nnc(N)s2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N5O3S2/c1-3-4-14-11-25(31(28,29)16-24-23-15(22)30-16)9-10-26(14)13-7-5-12(6-8-13)17(2,27)18(19,20)21/h5-8,14,27H,9-11H2,1-2H3,(H2,22,23)
InChIKeyJRGFSWMUWTXYIT-UHFFFAOYSA-N
XLogP1.79
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 70659861) is 2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC#CC1CN(S(=O)(=O)c2nnc(N)s2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is JRGFSWMUWTXYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3S2/c1-3-4-14-11-25(31(28,29)16-24-23-15(22)30-16)9-10-26(14)13-7-5-12(6-8-13)17(2,27)18(19,20)21/h5-8,14,27H,9-11H2,1-2H3,(H2,22,23).
What are the key properties of 2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 475.52 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 70659861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).