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

C19H24ClN3O2S — CID 25195828

IUPAC3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propan-1-ol
SMILESOCCC[C@@H]1CSC(c2cc3cc(Cl)cc(NC4CCOCC4)c3[nH]2)=N1
InChIInChI=1S/C19H24ClN3O2S/c20-13-8-12-9-17(19-22-15(11-26-19)2-1-5-24)23-18(12)16(10-13)21-14-3-6-25-7-4-14/h8-10,14-15,21,23-24H,1-7,11H2/t15-/m1/s1
InChIKeyBVSHIKSZLVZATA-OAHLLOKOSA-N
MW393.94 g/mol
LogP4.05
Rot. Bonds6

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

3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propan-1-ol (PubChem CID 25195828) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 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]propan-1-ol.

Molecular Properties

Compound Name3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propan-1-ol
PubChem CID25195828
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propan-1-ol
SMILESOCCC[C@@H]1CSC(c2cc3cc(Cl)cc(NC4CCOCC4)c3[nH]2)=N1
InChIInChI=1S/C19H24ClN3O2S/c20-13-8-12-9-17(19-22-15(11-26-19)2-1-5-24)23-18(12)16(10-13)21-14-3-6-25-7-4-14/h8-10,14-15,21,23-24H,1-7,11H2/t15-/m1/s1
InChIKeyBVSHIKSZLVZATA-OAHLLOKOSA-N
XLogP4.05
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.05
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]propan-1-ol?
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]propan-1-ol (CID 25195828) is 3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propan-1-ol.
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]propan-1-ol?
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]propan-1-ol is OCCC[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]propan-1-ol?
The InChIKey is BVSHIKSZLVZATA-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c20-13-8-12-9-17(19-22-15(11-26-19)2-1-5-24)23-18(12)16(10-13)21-14-3-6-25-7-4-14/h8-10,14-15,21,23-24H,1-7,11H2/t15-/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]propan-1-ol?
3-[(4R)-2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]propan-1-ol has a molecular weight of 393.94 g/mol, XLogP of 4.05, 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]propan-1-ol is sourced from PubChem (CID 25195828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).