(2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C28H30F3N5O4S2 — CID 67407916

IUPAC(2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)(C)C)cc3)C2)sc1C#N
InChIInChI=1S/C28H30F3N5O4S2/c1-18-24(15-32)41-26(34-18)35-13-14-36(42(38,39)22-11-9-21(10-12-22)40-28(29,30)31)23(17-35)25(37)33-16-19-5-7-20(8-6-19)27(2,3)4/h5-12,23H,13-14,16-17H2,1-4H3,(H,33,37)/t23-/m1/s1
InChIKeyIEXMBNUNCVMNMF-HSZRJFAPSA-N
MW621.71 g/mol
LogP4.72
Rot. Bonds7

About (2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67407916) has the molecular formula C28H30F3N5O4S2 and a molecular weight of 621.71 g/mol. Its IUPAC name is (2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67407916
Molecular FormulaC28H30F3N5O4S2
Molecular Weight621.71 g/mol
Exact Mass621.17
IUPAC Name(2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)(C)C)cc3)C2)sc1C#N
InChIInChI=1S/C28H30F3N5O4S2/c1-18-24(15-32)41-26(34-18)35-13-14-36(42(38,39)22-11-9-21(10-12-22)40-28(29,30)31)23(17-35)25(37)33-16-19-5-7-20(8-6-19)27(2,3)4/h5-12,23H,13-14,16-17H2,1-4H3,(H,33,37)/t23-/m1/s1
InChIKeyIEXMBNUNCVMNMF-HSZRJFAPSA-N
XLogP4.72
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.71
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67407916) is (2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)(C)C)cc3)C2)sc1C#N.
What is the InChIKey of (2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is IEXMBNUNCVMNMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30F3N5O4S2/c1-18-24(15-32)41-26(34-18)35-13-14-36(42(38,39)22-11-9-21(10-12-22)40-28(29,30)31)23(17-35)25(37)33-16-19-5-7-20(8-6-19)27(2,3)4/h5-12,23H,13-14,16-17H2,1-4H3,(H,33,37)/t23-/m1/s1.
What are the key properties of (2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 621.71 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-tert-butylphenyl)methyl]-4-(5-cyano-4-methyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67407916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).