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

C22H21N5OS — CID 11711140

IUPAC(3-aminopyrrolidin-1-yl)-[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone
SMILESCc1sc(C(=O)N2CCC(N)C2)nc1-c1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C22H21N5OS/c1-13-19(26-21(29-13)22(28)27-8-7-16(23)12-27)18-11-25-20-17(18)9-15(10-24-20)14-5-3-2-4-6-14/h2-6,9-11,16H,7-8,12,23H2,1H3,(H,24,25)
InChIKeyOPNTUQRDXKGWOX-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.84
Rot. Bonds3

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

(3-aminopyrrolidin-1-yl)-[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone (PubChem CID 11711140) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[5-methyl-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)-[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone
PubChem CID11711140
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name(3-aminopyrrolidin-1-yl)-[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone
SMILESCc1sc(C(=O)N2CCC(N)C2)nc1-c1c[nH]c2ncc(-c3ccccc3)cc12
InChIInChI=1S/C22H21N5OS/c1-13-19(26-21(29-13)22(28)27-8-7-16(23)12-27)18-11-25-20-17(18)9-15(10-24-20)14-5-3-2-4-6-14/h2-6,9-11,16H,7-8,12,23H2,1H3,(H,24,25)
InChIKeyOPNTUQRDXKGWOX-UHFFFAOYSA-N
XLogP3.84
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.84
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)-[5-methyl-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)-[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone (CID 11711140) is (3-aminopyrrolidin-1-yl)-[5-methyl-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)-[5-methyl-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)-[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone is Cc1sc(C(=O)N2CCC(N)C2)nc1-c1c[nH]c2ncc(-c3ccccc3)cc12.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone?
The InChIKey is OPNTUQRDXKGWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-13-19(26-21(29-13)22(28)27-8-7-16(23)12-27)18-11-25-20-17(18)9-15(10-24-20)14-5-3-2-4-6-14/h2-6,9-11,16H,7-8,12,23H2,1H3,(H,24,25).
What are the key properties of (3-aminopyrrolidin-1-yl)-[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone?
(3-aminopyrrolidin-1-yl)-[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone has a molecular weight of 403.51 g/mol, XLogP of 3.84, 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)-[5-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 11711140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).