tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C27H40F2N4O3S — CID 170947556

About tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 170947556) has the molecular formula C27H40F2N4O3S and a molecular weight of 538.71 g/mol. Its IUPAC name is tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 170947556
• Molecular Formula: C27H40F2N4O3S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.28
• IUPAC Name: tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc2c(s1)CN(C(=O)CC1CCC(F)(F)CC1)CC2(C)C
• InChI: InChI=1S/C27H40F2N4O3S/c1-25(2,3)36-24(35)31-13-18-6-7-19(14-31)33(18)23-30-22-20(37-23)15-32(16-26(22,4)5)21(34)12-17-8-10-27(28,29)11-9-17/h17-19H,6-16H2,1-5H3
• InChIKey: BZCOFMLLUGLVRQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 170947556) is tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc2c(s1)CN(C(=O)CC1CCC(F)(F)CC1)CC2(C)C.

What is the InChIKey of tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is BZCOFMLLUGLVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2N4O3S/c1-25(2,3)36-24(35)31-13-18-6-7-19(14-31)33(18)23-30-22-20(37-23)15-32(16-26(22,4)5)21(34)12-17-8-10-27(28,29)11-9-17/h17-19H,6-16H2,1-5H3.

What are the key properties of tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 538.71 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[5-[2-(4,4-difluorocyclohexyl)acetyl]-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 170947556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).