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

C19H22ClN3O3S — CID 25195827

IUPAC3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CSC(c2cc3cc(Cl)cc(NC4CCOCC4)c3[nH]2)=N1
InChIInChI=1S/C19H22ClN3O3S/c20-12-7-11-8-16(19-22-14(10-27-19)1-2-17(24)25)23-18(11)15(9-12)21-13-3-5-26-6-4-13/h7-9,13-14,21,23H,1-6,10H2,(H,24,25)/t14-/m1/s1
InChIKeyZEYLFBUGYITYNZ-CQSZACIVSA-N
MW407.92 g/mol
LogP4.14
Rot. Bonds6

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

3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid (PubChem CID 25195827) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
PubChem CID25195827
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CSC(c2cc3cc(Cl)cc(NC4CCOCC4)c3[nH]2)=N1
InChIInChI=1S/C19H22ClN3O3S/c20-12-7-11-8-16(19-22-14(10-27-19)1-2-17(24)25)23-18(11)15(9-12)21-13-3-5-26-6-4-13/h7-9,13-14,21,23H,1-6,10H2,(H,24,25)/t14-/m1/s1
InChIKeyZEYLFBUGYITYNZ-CQSZACIVSA-N
XLogP4.14
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid (CID 25195827) is 3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid is O=C(O)CC[C@@H]1CSC(c2cc3cc(Cl)cc(NC4CCOCC4)c3[nH]2)=N1.
What is the InChIKey of 3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is ZEYLFBUGYITYNZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c20-12-7-11-8-16(19-22-14(10-27-19)1-2-17(24)25)23-18(11)15(9-12)21-13-3-5-26-6-4-13/h7-9,13-14,21,23H,1-6,10H2,(H,24,25)/t14-/m1/s1.
What are the key properties of 3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid?
3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 407.92 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 25195827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).