5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide

C25H34FN7O3S2 — CID 178144394

IUPAC5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide
SMILESCC(F)c1nnc(-c2nc(C3CCCO3)n3c(N4C[C@H](C)N[C@@H](C)C4)cc(S(=O)(=O)NC4(C)CC4)cc23)s1
InChIInChI=1S/C25H34FN7O3S2/c1-14-12-32(13-15(2)27-14)20-11-17(38(34,35)31-25(4)7-8-25)10-18-21(24-30-29-23(37-24)16(3)26)28-22(33(18)20)19-6-5-9-36-19/h10-11,14-16,19,27,31H,5-9,12-13H2,1-4H3/t14-,15-,16?,19?/m0/s1
InChIKeyQXOYMJBXJWSQLD-RXDZZFBJSA-N
MW563.73 g/mol
LogP3.75
Rot. Bonds7

About 5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide

5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide (PubChem CID 178144394) has the molecular formula C25H34FN7O3S2 and a molecular weight of 563.73 g/mol. Its IUPAC name is 5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide.

Molecular Properties

Compound Name5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide
PubChem CID178144394
Molecular FormulaC25H34FN7O3S2
Molecular Weight563.73 g/mol
Exact Mass563.21
IUPAC Name5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide
SMILESCC(F)c1nnc(-c2nc(C3CCCO3)n3c(N4C[C@H](C)N[C@@H](C)C4)cc(S(=O)(=O)NC4(C)CC4)cc23)s1
InChIInChI=1S/C25H34FN7O3S2/c1-14-12-32(13-15(2)27-14)20-11-17(38(34,35)31-25(4)7-8-25)10-18-21(24-30-29-23(37-24)16(3)26)28-22(33(18)20)19-6-5-9-36-19/h10-11,14-16,19,27,31H,5-9,12-13H2,1-4H3/t14-,15-,16?,19?/m0/s1
InChIKeyQXOYMJBXJWSQLD-RXDZZFBJSA-N
XLogP3.75
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.73
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide?
The IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide (CID 178144394) is 5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide.
What is the SMILES notation for 5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide?
The canonical SMILES for 5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide is CC(F)c1nnc(-c2nc(C3CCCO3)n3c(N4C[C@H](C)N[C@@H](C)C4)cc(S(=O)(=O)NC4(C)CC4)cc23)s1.
What is the InChIKey of 5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide?
The InChIKey is QXOYMJBXJWSQLD-RXDZZFBJSA-N. The full InChI is InChI=1S/C25H34FN7O3S2/c1-14-12-32(13-15(2)27-14)20-11-17(38(34,35)31-25(4)7-8-25)10-18-21(24-30-29-23(37-24)16(3)26)28-22(33(18)20)19-6-5-9-36-19/h10-11,14-16,19,27,31H,5-9,12-13H2,1-4H3/t14-,15-,16?,19?/m0/s1.
What are the key properties of 5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide?
5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide has a molecular weight of 563.73 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-3-(oxolan-2-yl)imidazo[1,5-a]pyridine-7-sulfonamide is sourced from PubChem (CID 178144394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).