2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid

C23H31N3O6S2 — CID 139556900

IUPAC2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)[C@@H]1CN(c2ccc(-c3nc(C(=O)O)cs3)c(S(C)(=O)=O)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31N3O6S2/c1-14(2)18-12-25(9-10-26(18)22(29)32-23(3,4)5)15-7-8-16(19(11-15)34(6,30)31)20-24-17(13-33-20)21(27)28/h7-8,11,13-14,18H,9-10,12H2,1-6H3,(H,27,28)/t18-/m0/s1
InChIKeySFNRFJUDQPRYMO-SFHVURJKSA-N
MW509.65 g/mol
LogP3.99
Rot. Bonds5

About 2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid

2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 139556900) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID139556900
Molecular FormulaC23H31N3O6S2
Molecular Weight509.65 g/mol
Exact Mass509.17
IUPAC Name2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)[C@@H]1CN(c2ccc(-c3nc(C(=O)O)cs3)c(S(C)(=O)=O)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31N3O6S2/c1-14(2)18-12-25(9-10-26(18)22(29)32-23(3,4)5)15-7-8-16(19(11-15)34(6,30)31)20-24-17(13-33-20)21(27)28/h7-8,11,13-14,18H,9-10,12H2,1-6H3,(H,27,28)/t18-/m0/s1
InChIKeySFNRFJUDQPRYMO-SFHVURJKSA-N
XLogP3.99
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate
CID 155722577
tert-butyl (2S)-4-(1,3-benzoxazol-2-yl)-2-propan-2-ylpiperazine-1-carboxylate
CID 141201455
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
tert-butyl 4-tert-butyl-2-propan-2-ylpiperazine-1-carboxylate
CID 58334515
tert-butyl (2R)-2,4-di(propan-2-yl)piperazine-1-carboxylate
CID 168850650
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
CID 121420696
tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide
CID 175823287
tert-butyl 4-(1,3-dimethylindazol-6-yl)-2-methylpiperazine-1-carboxylate
CID 69105426
2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
CID 130305010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid (CID 139556900) is 2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid is CC(C)[C@@H]1CN(c2ccc(-c3nc(C(=O)O)cs3)c(S(C)(=O)=O)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SFNRFJUDQPRYMO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-14(2)18-12-25(9-10-26(18)22(29)32-23(3,4)5)15-7-8-16(19(11-15)34(6,30)31)20-24-17(13-33-20)21(27)28/h7-8,11,13-14,18H,9-10,12H2,1-6H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 509.65 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 139556900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).