2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C24H37N3O5S2 — CID 76601989

IUPAC2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)CCN1C(=O)C(CC(=O)O)SC1c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C24H37N3O5S2/c1-23(2,3)9-12-27-20(30)16(13-18(28)29)34-21(27)17-14-25-19(33-17)15-7-10-26(11-8-15)22(31)32-24(4,5)6/h14-16,21H,7-13H2,1-6H3,(H,28,29)
InChIKeySBAIRVAWMDWZKV-UHFFFAOYSA-N
MW511.71 g/mol
LogP5.11
Rot. Bonds6

About 2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 76601989) has the molecular formula C24H37N3O5S2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID76601989
Molecular FormulaC24H37N3O5S2
Molecular Weight511.71 g/mol
Exact Mass511.22
IUPAC Name2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(C)(C)CCN1C(=O)C(CC(=O)O)SC1c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C24H37N3O5S2/c1-23(2,3)9-12-27-20(30)16(13-18(28)29)34-21(27)17-14-25-19(33-17)15-7-10-26(11-8-15)22(31)32-24(4,5)6/h14-16,21H,7-13H2,1-6H3,(H,28,29)
InChIKeySBAIRVAWMDWZKV-UHFFFAOYSA-N
XLogP5.11
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 76601989) is 2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC(C)(C)CCN1C(=O)C(CC(=O)O)SC1c1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of 2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is SBAIRVAWMDWZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5S2/c1-23(2,3)9-12-27-20(30)16(13-18(28)29)34-21(27)17-14-25-19(33-17)15-7-10-26(11-8-15)22(31)32-24(4,5)6/h14-16,21H,7-13H2,1-6H3,(H,28,29).
What are the key properties of 2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 511.71 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 76601989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).