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

C21H19N5OS — CID 11538343

IUPAC(3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone
SMILESNC1CCN(C(=O)c2nc(-c3c[nH]c4ncc(-c5ccccc5)cc34)cs2)C1
InChIInChI=1S/C21H19N5OS/c22-15-6-7-26(11-15)21(27)20-25-18(12-28-20)17-10-24-19-16(17)8-14(9-23-19)13-4-2-1-3-5-13/h1-5,8-10,12,15H,6-7,11,22H2,(H,23,24)
InChIKeyIOHYAPSNGJMEEN-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.53
Rot. Bonds3

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

(3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone (PubChem CID 11538343) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone
PubChem CID11538343
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name(3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone
SMILESNC1CCN(C(=O)c2nc(-c3c[nH]c4ncc(-c5ccccc5)cc34)cs2)C1
InChIInChI=1S/C21H19N5OS/c22-15-6-7-26(11-15)21(27)20-25-18(12-28-20)17-10-24-19-16(17)8-14(9-23-19)13-4-2-1-3-5-13/h1-5,8-10,12,15H,6-7,11,22H2,(H,23,24)
InChIKeyIOHYAPSNGJMEEN-UHFFFAOYSA-N
XLogP3.53
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone (CID 11538343) is (3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone is NC1CCN(C(=O)c2nc(-c3c[nH]c4ncc(-c5ccccc5)cc34)cs2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone?
The InChIKey is IOHYAPSNGJMEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c22-15-6-7-26(11-15)21(27)20-25-18(12-28-20)17-10-24-19-16(17)8-14(9-23-19)13-4-2-1-3-5-13/h1-5,8-10,12,15H,6-7,11,22H2,(H,23,24).
What are the key properties of (3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone?
(3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone has a molecular weight of 389.48 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 11538343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).