4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

C19H22F6N6O2S — CID 59013888

IUPAC4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)(N)COc1nsnc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22F6N6O2S/c1-17(2,26)10-33-15-14(28-34-29-15)30-3-5-31(6-4-30)16(32)27-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h7-9H,3-6,10,26H2,1-2H3,(H,27,32)
InChIKeyCSPWAAJXNUBGKC-UHFFFAOYSA-N
MW512.48 g/mol
LogP4.05
Rot. Bonds5

About 4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 59013888) has the molecular formula C19H22F6N6O2S and a molecular weight of 512.48 g/mol. Its IUPAC name is 4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID59013888
Molecular FormulaC19H22F6N6O2S
Molecular Weight512.48 g/mol
Exact Mass512.14
IUPAC Name4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)(N)COc1nsnc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H22F6N6O2S/c1-17(2,26)10-33-15-14(28-34-29-15)30-3-5-31(6-4-30)16(32)27-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h7-9H,3-6,10,26H2,1-2H3,(H,27,32)
InChIKeyCSPWAAJXNUBGKC-UHFFFAOYSA-N
XLogP4.05
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 59013888) is 4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(C)(N)COc1nsnc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is CSPWAAJXNUBGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N6O2S/c1-17(2,26)10-33-15-14(28-34-29-15)30-3-5-31(6-4-30)16(32)27-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h7-9H,3-6,10,26H2,1-2H3,(H,27,32).
What are the key properties of 4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 512.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2-methylpropoxy)-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 59013888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).