tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane

C25H30Cl2N6O3S2 — CID 177049625

About tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane

tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane (PubChem CID 177049625) has the molecular formula C25H30Cl2N6O3S2 and a molecular weight of 597.59 g/mol. Its IUPAC name is tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane
• PubChem CID: 177049625
• Molecular Formula: C25H30Cl2N6O3S2
• Molecular Weight: 597.59 g/mol
• Exact Mass: 596.12
• IUPAC Name: tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane
• SMILES: CC.CC(C)(C)OC(=O)N1CCC(c2cc(S(=O)Cl)cn3c(-c4nnc(C5(C#N)CC5)s4)nc(Cl)c23)CC1
• InChI: InChI=1S/C23H24Cl2N6O3S2.C2H6/c1-22(2,3)34-21(32)30-8-4-13(5-9-30)15-10-14(36(25)33)11-31-16(15)17(24)27-18(31)19-28-29-20(35-19)23(12-26)6-7-23;1-2/h10-11,13H,4-9H2,1-3H3;1-2H3
• InChIKey: FRFGTCWJOCELTK-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 113.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane (CID 177049625) is tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(c2cc(S(=O)Cl)cn3c(-c4nnc(C5(C#N)CC5)s4)nc(Cl)c23)CC1.

What is the InChIKey of tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane?

The InChIKey is FRFGTCWJOCELTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O3S2.C2H6/c1-22(2,3)34-21(32)30-8-4-13(5-9-30)15-10-14(36(25)33)11-31-16(15)17(24)27-18(31)19-28-29-20(35-19)23(12-26)6-7-23;1-2/h10-11,13H,4-9H2,1-3H3;1-2H3.

What are the key properties of tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane?

tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane has a molecular weight of 597.59 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-chloro-6-chlorosulfinyl-3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 177049625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).