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

C18H20FN3O3S — CID 25197051

IUPAC2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CSC(c2cc3cc(F)cc(NC4CCOCC4)c3[nH]2)=N1
InChIInChI=1S/C18H20FN3O3S/c19-11-5-10-6-15(18-21-13(9-26-18)8-16(23)24)22-17(10)14(7-11)20-12-1-3-25-4-2-12/h5-7,12-13,20,22H,1-4,8-9H2,(H,23,24)/t13-/m1/s1
InChIKeyTYTKCGWYMJNGMW-CYBMUJFWSA-N
MW377.44 g/mol
LogP3.23
Rot. Bonds5

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

2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (PubChem CID 25197051) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
PubChem CID25197051
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CSC(c2cc3cc(F)cc(NC4CCOCC4)c3[nH]2)=N1
InChIInChI=1S/C18H20FN3O3S/c19-11-5-10-6-15(18-21-13(9-26-18)8-16(23)24)22-17(10)14(7-11)20-12-1-3-25-4-2-12/h5-7,12-13,20,22H,1-4,8-9H2,(H,23,24)/t13-/m1/s1
InChIKeyTYTKCGWYMJNGMW-CYBMUJFWSA-N
XLogP3.23
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (CID 25197051) is 2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is O=C(O)C[C@@H]1CSC(c2cc3cc(F)cc(NC4CCOCC4)c3[nH]2)=N1.
What is the InChIKey of 2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The InChIKey is TYTKCGWYMJNGMW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c19-11-5-10-6-15(18-21-13(9-26-18)8-16(23)24)22-17(10)14(7-11)20-12-1-3-25-4-2-12/h5-7,12-13,20,22H,1-4,8-9H2,(H,23,24)/t13-/m1/s1.
What are the key properties of 2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid has a molecular weight of 377.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2-[5-fluoro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25197051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).