2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine

C21H26N6S — CID 178051052

IUPAC2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine
SMILESCNCC[C@@H]1CCC(c2cn3nc(-c4cc(C)c5nn(C)cc5c4)sc3n2)C1
InChIInChI=1S/C21H26N6S/c1-13-8-16(10-17-11-26(3)24-19(13)17)20-25-27-12-18(23-21(27)28-20)15-5-4-14(9-15)6-7-22-2/h8,10-12,14-15,22H,4-7,9H2,1-3H3/t14-,15?/m0/s1
InChIKeyVKLMNBDTLTWTBV-MLCCFXAWSA-N
MW394.55 g/mol
LogP4.15
Rot. Bonds5

About 2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine

2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine (PubChem CID 178051052) has the molecular formula C21H26N6S and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine
PubChem CID178051052
Molecular FormulaC21H26N6S
Molecular Weight394.55 g/mol
Exact Mass394.19
IUPAC Name2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine
SMILESCNCC[C@@H]1CCC(c2cn3nc(-c4cc(C)c5nn(C)cc5c4)sc3n2)C1
InChIInChI=1S/C21H26N6S/c1-13-8-16(10-17-11-26(3)24-19(13)17)20-25-27-12-18(23-21(27)28-20)15-5-4-14(9-15)6-7-22-2/h8,10-12,14-15,22H,4-7,9H2,1-3H3/t14-,15?/m0/s1
InChIKeyVKLMNBDTLTWTBV-MLCCFXAWSA-N
XLogP4.15
TPSA60.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine?
The IUPAC name of 2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine (CID 178051052) is 2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine.
What is the SMILES notation for 2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine?
The canonical SMILES for 2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine is CNCC[C@@H]1CCC(c2cn3nc(-c4cc(C)c5nn(C)cc5c4)sc3n2)C1.
What is the InChIKey of 2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine?
The InChIKey is VKLMNBDTLTWTBV-MLCCFXAWSA-N. The full InChI is InChI=1S/C21H26N6S/c1-13-8-16(10-17-11-26(3)24-19(13)17)20-25-27-12-18(23-21(27)28-20)15-5-4-14(9-15)6-7-22-2/h8,10-12,14-15,22H,4-7,9H2,1-3H3/t14-,15?/m0/s1.
What are the key properties of 2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine?
2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine has a molecular weight of 394.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]cyclopentyl]-N-methylethanamine is sourced from PubChem (CID 178051052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).