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

C28H33N3O4S — CID 68518087

IUPAC2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCN(CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1ccc(-c2nc(C)c(C(C)=O)s2)cn1
InChIInChI=1S/C28H33N3O4S/c1-4-12-31(25-11-8-22(17-29-25)28-30-18(2)27(36-28)19(3)32)13-5-14-35-23-9-10-24-20(15-23)6-7-21(24)16-26(33)34/h8-11,15,17,21H,4-7,12-14,16H2,1-3H3,(H,33,34)/t21-/m0/s1
InChIKeyFRXSRZMTKHLNMU-NRFANRHFSA-N
MW507.66 g/mol
LogP5.91
Rot. Bonds12

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

2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 68518087) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID68518087
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCN(CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1ccc(-c2nc(C)c(C(C)=O)s2)cn1
InChIInChI=1S/C28H33N3O4S/c1-4-12-31(25-11-8-22(17-29-25)28-30-18(2)27(36-28)19(3)32)13-5-14-35-23-9-10-24-20(15-23)6-7-21(24)16-26(33)34/h8-11,15,17,21H,4-7,12-14,16H2,1-3H3,(H,33,34)/t21-/m0/s1
InChIKeyFRXSRZMTKHLNMU-NRFANRHFSA-N
XLogP5.91
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 68518087) is 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCN(CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1ccc(-c2nc(C)c(C(C)=O)s2)cn1.
What is the InChIKey of 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is FRXSRZMTKHLNMU-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-4-12-31(25-11-8-22(17-29-25)28-30-18(2)27(36-28)19(3)32)13-5-14-35-23-9-10-24-20(15-23)6-7-21(24)16-26(33)34/h8-11,15,17,21H,4-7,12-14,16H2,1-3H3,(H,33,34)/t21-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 507.66 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[[5-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 68518087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).