N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

C20H19F6N5O4S2 — CID 86670423

IUPACN-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC#CC1CN(S(=O)(=O)c2nnc(NC(C)=O)s2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H19F6N5O4S2/c1-3-4-15-11-30(37(34,35)17-29-28-16(36-17)27-12(2)32)9-10-31(15)14-7-5-13(6-8-14)18(33,19(21,22)23)20(24,25)26/h5-8,15,33H,9-11H2,1-2H3,(H,27,28,32)
InChIKeyFUBXFIWNVPBEAP-UHFFFAOYSA-N
MW571.53 g/mol
LogP2.71
Rot. Bonds5

About N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 86670423) has the molecular formula C20H19F6N5O4S2 and a molecular weight of 571.53 g/mol. Its IUPAC name is N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID86670423
Molecular FormulaC20H19F6N5O4S2
Molecular Weight571.53 g/mol
Exact Mass571.08
IUPAC NameN-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC#CC1CN(S(=O)(=O)c2nnc(NC(C)=O)s2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H19F6N5O4S2/c1-3-4-15-11-30(37(34,35)17-29-28-16(36-17)27-12(2)32)9-10-31(15)14-7-5-13(6-8-14)18(33,19(21,22)23)20(24,25)26/h5-8,15,33H,9-11H2,1-2H3,(H,27,28,32)
InChIKeyFUBXFIWNVPBEAP-UHFFFAOYSA-N
XLogP2.71
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 52.71
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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 86670423) is N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is CC#CC1CN(S(=O)(=O)c2nnc(NC(C)=O)s2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is FUBXFIWNVPBEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N5O4S2/c1-3-4-15-11-30(37(34,35)17-29-28-16(36-17)27-12(2)32)9-10-31(15)14-7-5-13(6-8-14)18(33,19(21,22)23)20(24,25)26/h5-8,15,33H,9-11H2,1-2H3,(H,27,28,32).
What are the key properties of N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 571.53 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 86670423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).