2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C30H36N2O5S — CID 10347115

IUPAC2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(-c2nc(C)c(C(=O)N(C)C)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C30H36N2O5S/c1-5-7-22-16-23(29-31-19(2)28(38-29)30(35)32(3)4)10-13-26(22)37-15-6-14-36-24-11-12-25-20(17-24)8-9-21(25)18-27(33)34/h10-13,16-17,21H,5-9,14-15,18H2,1-4H3,(H,33,34)/t21-/m0/s1
InChIKeyBOIFMTPHEQFLJE-NRFANRHFSA-N
MW536.69 g/mol
LogP6.13
Rot. Bonds12

About 2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10347115) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID10347115
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC Name2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(-c2nc(C)c(C(=O)N(C)C)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C30H36N2O5S/c1-5-7-22-16-23(29-31-19(2)28(38-29)30(35)32(3)4)10-13-26(22)37-15-6-14-36-24-11-12-25-20(17-24)8-9-21(25)18-27(33)34/h10-13,16-17,21H,5-9,14-15,18H2,1-4H3,(H,33,34)/t21-/m0/s1
InChIKeyBOIFMTPHEQFLJE-NRFANRHFSA-N
XLogP6.13
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10347115) is 2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCc1cc(-c2nc(C)c(C(=O)N(C)C)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is BOIFMTPHEQFLJE-NRFANRHFSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-5-7-22-16-23(29-31-19(2)28(38-29)30(35)32(3)4)10-13-26(22)37-15-6-14-36-24-11-12-25-20(17-24)8-9-21(25)18-27(33)34/h10-13,16-17,21H,5-9,14-15,18H2,1-4H3,(H,33,34)/t21-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 536.69 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10347115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).