[3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol

C21H22N4OS — CID 11501742

IUPAC[3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol
SMILESCCN(CC)c1nc(-c2c[nH]c3ncc(C(O)c4ccccc4)cc23)cs1
InChIInChI=1S/C21H22N4OS/c1-3-25(4-2)21-24-18(13-27-21)17-12-23-20-16(17)10-15(11-22-20)19(26)14-8-6-5-7-9-14/h5-13,19,26H,3-4H2,1-2H3,(H,22,23)
InChIKeyVUFNPSKADIIRSJ-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.61
Rot. Bonds6

About [3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol

[3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol (PubChem CID 11501742) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is [3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol.

Molecular Properties

Compound Name[3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol
PubChem CID11501742
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name[3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol
SMILESCCN(CC)c1nc(-c2c[nH]c3ncc(C(O)c4ccccc4)cc23)cs1
InChIInChI=1S/C21H22N4OS/c1-3-25(4-2)21-24-18(13-27-21)17-12-23-20-16(17)10-15(11-22-20)19(26)14-8-6-5-7-9-14/h5-13,19,26H,3-4H2,1-2H3,(H,22,23)
InChIKeyVUFNPSKADIIRSJ-UHFFFAOYSA-N
XLogP4.61
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol?
The IUPAC name of [3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol (CID 11501742) is [3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol.
What is the SMILES notation for [3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol?
The canonical SMILES for [3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol is CCN(CC)c1nc(-c2c[nH]c3ncc(C(O)c4ccccc4)cc23)cs1.
What is the InChIKey of [3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol?
The InChIKey is VUFNPSKADIIRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-3-25(4-2)21-24-18(13-27-21)17-12-23-20-16(17)10-15(11-22-20)19(26)14-8-6-5-7-9-14/h5-13,19,26H,3-4H2,1-2H3,(H,22,23).
What are the key properties of [3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol?
[3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol has a molecular weight of 378.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(diethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenylmethanol is sourced from PubChem (CID 11501742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).