2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid

C25H27N3O4S — CID 25196362

IUPAC2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESCN(c1cc(Oc2ccccc2)cc2cc(C3=N[C@H](CC(=O)O)CS3)[nH]c12)C1CCOCC1
InChIInChI=1S/C25H27N3O4S/c1-28(18-7-9-31-10-8-18)22-14-20(32-19-5-3-2-4-6-19)11-16-12-21(27-24(16)22)25-26-17(15-33-25)13-23(29)30/h2-6,11-12,14,17-18,27H,7-10,13,15H2,1H3,(H,29,30)/t17-/m1/s1
InChIKeyBXPWVYZRSVPANE-QGZVFWFLSA-N
MW465.58 g/mol
LogP4.91
Rot. Bonds7

About 2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid

2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (PubChem CID 25196362) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
PubChem CID25196362
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESCN(c1cc(Oc2ccccc2)cc2cc(C3=N[C@H](CC(=O)O)CS3)[nH]c12)C1CCOCC1
InChIInChI=1S/C25H27N3O4S/c1-28(18-7-9-31-10-8-18)22-14-20(32-19-5-3-2-4-6-19)11-16-12-21(27-24(16)22)25-26-17(15-33-25)13-23(29)30/h2-6,11-12,14,17-18,27H,7-10,13,15H2,1H3,(H,29,30)/t17-/m1/s1
InChIKeyBXPWVYZRSVPANE-QGZVFWFLSA-N
XLogP4.91
TPSA87.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (CID 25196362) is 2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is CN(c1cc(Oc2ccccc2)cc2cc(C3=N[C@H](CC(=O)O)CS3)[nH]c12)C1CCOCC1.
What is the InChIKey of 2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BXPWVYZRSVPANE-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-28(18-7-9-31-10-8-18)22-14-20(32-19-5-3-2-4-6-19)11-16-12-21(27-24(16)22)25-26-17(15-33-25)13-23(29)30/h2-6,11-12,14,17-18,27H,7-10,13,15H2,1H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid has a molecular weight of 465.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-[7-[methyl(oxan-4-yl)amino]-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25196362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).