(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

C29H32F3N5O5S2 — CID 67409754

IUPAC(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
SMILESCC(C)(C)c1ccc(CNC(=O)[C@H]2CN(c3nc4c(s3)C(=O)NCC4)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H32F3N5O5S2/c1-28(2,3)19-6-4-18(5-7-19)16-34-25(38)23-17-36(27-35-22-12-13-33-26(39)24(22)43-27)14-15-37(23)44(40,41)21-10-8-20(9-11-21)42-29(30,31)32/h4-11,23H,12-17H2,1-3H3,(H,33,39)(H,34,38)/t23-/m1/s1
InChIKeyPJXNRHWGXBTCGL-HSZRJFAPSA-N
MW651.73 g/mol
LogP3.82
Rot. Bonds7

About (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

(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 (PubChem CID 67409754) has the molecular formula C29H32F3N5O5S2 and a molecular weight of 651.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67409754
Molecular FormulaC29H32F3N5O5S2
Molecular Weight651.73 g/mol
Exact Mass651.18
IUPAC Name(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
SMILESCC(C)(C)c1ccc(CNC(=O)[C@H]2CN(c3nc4c(s3)C(=O)NCC4)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H32F3N5O5S2/c1-28(2,3)19-6-4-18(5-7-19)16-34-25(38)23-17-36(27-35-22-12-13-33-26(39)24(22)43-27)14-15-37(23)44(40,41)21-10-8-20(9-11-21)42-29(30,31)32/h4-11,23H,12-17H2,1-3H3,(H,33,39)(H,34,38)/t23-/m1/s1
InChIKeyPJXNRHWGXBTCGL-HSZRJFAPSA-N
XLogP3.82
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.73
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
ethyl 4-amino-2-[3-[(4-tert-butylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 67409316
(2R)-N-[(4-propylphenyl)methyl]-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409642
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
(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
(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-([1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 87388340
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
4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113
(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
(2R)-1-(4-cyclopropylphenyl)sulfonyl-4-[5-(2-fluoropropan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 71043271
N-methyl-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine-5-carboxamide
CID 87388407

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc(CNC(=O)[C@H]2CN(c3nc4c(s3)C(=O)NCC4)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is PJXNRHWGXBTCGL-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32F3N5O5S2/c1-28(2,3)19-6-4-18(5-7-19)16-34-25(38)23-17-36(27-35-22-12-13-33-26(39)24(22)43-27)14-15-37(23)44(40,41)21-10-8-20(9-11-21)42-29(30,31)32/h4-11,23H,12-17H2,1-3H3,(H,33,39)(H,34,38)/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 651.73 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67409754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).