[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

C16H16N4OS — CID 110258476

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCC(Cc2cnc3[nH]ccc3c2)C1
InChIInChI=1S/C16H16N4OS/c21-16(14-9-22-10-19-14)20-4-2-11(8-20)5-12-6-13-1-3-17-15(13)18-7-12/h1,3,6-7,9-11H,2,4-5,8H2,(H,17,18)
InChIKeyUFBQGYXUGCNCOM-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.72
Rot. Bonds3

About [3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 110258476) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID110258476
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCC(Cc2cnc3[nH]ccc3c2)C1
InChIInChI=1S/C16H16N4OS/c21-16(14-9-22-10-19-14)20-4-2-11(8-20)5-12-6-13-1-3-17-15(13)18-7-12/h1,3,6-7,9-11H,2,4-5,8H2,(H,17,18)
InChIKeyUFBQGYXUGCNCOM-UHFFFAOYSA-N
XLogP2.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 110258476) is [3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCC(Cc2cnc3[nH]ccc3c2)C1.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is UFBQGYXUGCNCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c21-16(14-9-22-10-19-14)20-4-2-11(8-20)5-12-6-13-1-3-17-15(13)18-7-12/h1,3,6-7,9-11H,2,4-5,8H2,(H,17,18).
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 312.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 110258476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).