7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide

C28H31N7O3S — CID 137104511

IUPAC7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide
SMILESCOc1nc2ccccc2cc1-c1cnc(/C(CCCCCC(N)=O)=N/C(=O)CC2=CSC3=NCCCN23)[nH]1
InChIInChI=1S/C28H31N7O3S/c1-38-27-20(14-18-8-5-6-9-21(18)34-27)23-16-31-26(33-23)22(10-3-2-4-11-24(29)36)32-25(37)15-19-17-39-28-30-12-7-13-35(19)28/h5-6,8-9,14,16-17H,2-4,7,10-13,15H2,1H3,(H2,29,36)(H,31,33)/b32-22+
InChIKeyORFBUPKIEJWNFN-WEMUVCOSSA-N
MW545.67 g/mol
LogP4.43
Rot. Bonds11

About 7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide

7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide (PubChem CID 137104511) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is 7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide.

Molecular Properties

Compound Name7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide
PubChem CID137104511
Molecular FormulaC28H31N7O3S
Molecular Weight545.67 g/mol
Exact Mass545.22
IUPAC Name7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide
SMILESCOc1nc2ccccc2cc1-c1cnc(/C(CCCCCC(N)=O)=N/C(=O)CC2=CSC3=NCCCN23)[nH]1
InChIInChI=1S/C28H31N7O3S/c1-38-27-20(14-18-8-5-6-9-21(18)34-27)23-16-31-26(33-23)22(10-3-2-4-11-24(29)36)32-25(37)15-19-17-39-28-30-12-7-13-35(19)28/h5-6,8-9,14,16-17H,2-4,7,10-13,15H2,1H3,(H2,29,36)(H,31,33)/b32-22+
InChIKeyORFBUPKIEJWNFN-WEMUVCOSSA-N
XLogP4.43
TPSA138.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide?
The IUPAC name of 7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide (CID 137104511) is 7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide.
What is the SMILES notation for 7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide?
The canonical SMILES for 7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide is COc1nc2ccccc2cc1-c1cnc(/C(CCCCCC(N)=O)=N/C(=O)CC2=CSC3=NCCCN23)[nH]1.
What is the InChIKey of 7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide?
The InChIKey is ORFBUPKIEJWNFN-WEMUVCOSSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-38-27-20(14-18-8-5-6-9-21(18)34-27)23-16-31-26(33-23)22(10-3-2-4-11-24(29)36)32-25(37)15-19-17-39-28-30-12-7-13-35(19)28/h5-6,8-9,14,16-17H,2-4,7,10-13,15H2,1H3,(H2,29,36)(H,31,33)/b32-22+.
What are the key properties of 7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide?
7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide has a molecular weight of 545.67 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]imino-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide is sourced from PubChem (CID 137104511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).