ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate

C29H34F3N5O6S2 — CID 67409316

IUPACethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(C(C)(C)C)cc3)C2)nc1N
InChIInChI=1S/C29H34F3N5O6S2/c1-5-42-26(39)23-24(33)35-27(44-23)36-14-15-37(45(40,41)21-12-10-20(11-13-21)43-29(30,31)32)22(17-36)25(38)34-16-18-6-8-19(9-7-18)28(2,3)4/h6-13,22H,5,14-17,33H2,1-4H3,(H,34,38)
InChIKeyTWENKHSNAGPZIH-UHFFFAOYSA-N
MW669.75 g/mol
LogP4.29
Rot. Bonds9

About ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 67409316) has the molecular formula C29H34F3N5O6S2 and a molecular weight of 669.75 g/mol. Its IUPAC name is ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID67409316
Molecular FormulaC29H34F3N5O6S2
Molecular Weight669.75 g/mol
Exact Mass669.19
IUPAC Nameethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(C(C)(C)C)cc3)C2)nc1N
InChIInChI=1S/C29H34F3N5O6S2/c1-5-42-26(39)23-24(33)35-27(44-23)36-14-15-37(45(40,41)21-12-10-20(11-13-21)43-29(30,31)32)22(17-36)25(38)34-16-18-6-8-19(9-7-18)28(2,3)4/h6-13,22H,5,14-17,33H2,1-4H3,(H,34,38)
InChIKeyTWENKHSNAGPZIH-UHFFFAOYSA-N
XLogP4.29
TPSA144.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.75
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67409669
4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113
(2R)-N-[(4-tert-butylphenyl)methyl]-4-(4-oxo-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409754
2-[(3R)-3-[[4-(diethylamino)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67407915
tert-butyl 2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 67410274
(2R)-4-(5-amino-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388067
tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 67408911
(2R)-4-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388526
(2R)-4-[5-(2-hydroxypropan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388818
2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162554731
2-[3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine-5-carboxylic acid
CID 87388120
(2R)-4-(4-methoxy-[1,3]thiazolo[4,5-d]triazin-6-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388379

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 67409316) is ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(C(C)(C)C)cc3)C2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is TWENKHSNAGPZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O6S2/c1-5-42-26(39)23-24(33)35-27(44-23)36-14-15-37(45(40,41)21-12-10-20(11-13-21)43-29(30,31)32)22(17-36)25(38)34-16-18-6-8-19(9-7-18)28(2,3)4/h6-13,22H,5,14-17,33H2,1-4H3,(H,34,38).
What are the key properties of ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 669.75 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 67409316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).