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

C24H25N3O4S — CID 25196363

IUPAC2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CSC(c2cc3cc(Oc4ccccc4)cc(NC4CCOCC4)c3[nH]2)=N1
InChIInChI=1S/C24H25N3O4S/c28-22(29)12-17-14-32-24(26-17)21-11-15-10-19(31-18-4-2-1-3-5-18)13-20(23(15)27-21)25-16-6-8-30-9-7-16/h1-5,10-11,13,16-17,25,27H,6-9,12,14H2,(H,28,29)/t17-/m0/s1
InChIKeyBNEJVZQAPCGPTC-KRWDZBQOSA-N
MW451.55 g/mol
LogP4.89
Rot. Bonds7

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

2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (PubChem CID 25196363) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
PubChem CID25196363
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)C[C@H]1CSC(c2cc3cc(Oc4ccccc4)cc(NC4CCOCC4)c3[nH]2)=N1
InChIInChI=1S/C24H25N3O4S/c28-22(29)12-17-14-32-24(26-17)21-11-15-10-19(31-18-4-2-1-3-5-18)13-20(23(15)27-21)25-16-6-8-30-9-7-16/h1-5,10-11,13,16-17,25,27H,6-9,12,14H2,(H,28,29)/t17-/m0/s1
InChIKeyBNEJVZQAPCGPTC-KRWDZBQOSA-N
XLogP4.89
TPSA95.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (CID 25196363) is 2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is O=C(O)C[C@H]1CSC(c2cc3cc(Oc4ccccc4)cc(NC4CCOCC4)c3[nH]2)=N1.
What is the InChIKey of 2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BNEJVZQAPCGPTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N3O4S/c28-22(29)12-17-14-32-24(26-17)21-11-15-10-19(31-18-4-2-1-3-5-18)13-20(23(15)27-21)25-16-6-8-30-9-7-16/h1-5,10-11,13,16-17,25,27H,6-9,12,14H2,(H,28,29)/t17-/m0/s1.
What are the key properties of 2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid has a molecular weight of 451.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[7-(oxan-4-ylamino)-5-phenoxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25196363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).