N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C21H22N8OS — CID 135319755

IUPACN-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1nc(-n2nccn2)nc2nc(N3CCCC3C(=O)NCc3ccccc3)sc12
InChIInChI=1S/C21H22N8OS/c1-2-15-17-18(26-20(25-15)29-23-10-11-24-29)27-21(31-17)28-12-6-9-16(28)19(30)22-13-14-7-4-3-5-8-14/h3-5,7-8,10-11,16H,2,6,9,12-13H2,1H3,(H,22,30)
InChIKeySOGNEBKHXVXXNT-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.51
Rot. Bonds6

About N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 135319755) has the molecular formula C21H22N8OS and a molecular weight of 434.53 g/mol. Its IUPAC name is N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID135319755
Molecular FormulaC21H22N8OS
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC NameN-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1nc(-n2nccn2)nc2nc(N3CCCC3C(=O)NCc3ccccc3)sc12
InChIInChI=1S/C21H22N8OS/c1-2-15-17-18(26-20(25-15)29-23-10-11-24-29)27-21(31-17)28-12-6-9-16(28)19(30)22-13-14-7-4-3-5-8-14/h3-5,7-8,10-11,16H,2,6,9,12-13H2,1H3,(H,22,30)
InChIKeySOGNEBKHXVXXNT-UHFFFAOYSA-N
XLogP2.51
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 135319755) is N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is CCc1nc(-n2nccn2)nc2nc(N3CCCC3C(=O)NCc3ccccc3)sc12.
What is the InChIKey of N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is SOGNEBKHXVXXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8OS/c1-2-15-17-18(26-20(25-15)29-23-10-11-24-29)27-21(31-17)28-12-6-9-16(28)19(30)22-13-14-7-4-3-5-8-14/h3-5,7-8,10-11,16H,2,6,9,12-13H2,1H3,(H,22,30).
What are the key properties of N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[7-ethyl-5-(triazol-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135319755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).