4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide

C18H15N5OS — CID 57111807

IUPAC4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
SMILESNC(c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1)c1nccs1
InChIInChI=1S/C18H15N5OS/c19-15(18-22-9-10-25-18)11-1-3-12(4-2-11)17(24)23-14-6-8-21-16-13(14)5-7-20-16/h1-10,15H,19H2,(H2,20,21,23,24)
InChIKeyJAUIIIMJGAGWSN-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.32
Rot. Bonds4

About 4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide

4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide (PubChem CID 57111807) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide.

Molecular Properties

Compound Name4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
PubChem CID57111807
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
SMILESNC(c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1)c1nccs1
InChIInChI=1S/C18H15N5OS/c19-15(18-22-9-10-25-18)11-1-3-12(4-2-11)17(24)23-14-6-8-21-16-13(14)5-7-20-16/h1-10,15H,19H2,(H2,20,21,23,24)
InChIKeyJAUIIIMJGAGWSN-UHFFFAOYSA-N
XLogP3.32
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide?
The IUPAC name of 4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide (CID 57111807) is 4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide.
What is the SMILES notation for 4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide?
The canonical SMILES for 4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide is NC(c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1)c1nccs1.
What is the InChIKey of 4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide?
The InChIKey is JAUIIIMJGAGWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c19-15(18-22-9-10-25-18)11-1-3-12(4-2-11)17(24)23-14-6-8-21-16-13(14)5-7-20-16/h1-10,15H,19H2,(H2,20,21,23,24).
What are the key properties of 4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide?
4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide has a molecular weight of 349.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(1,3-thiazol-2-yl)methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide is sourced from PubChem (CID 57111807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).