tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid

C30H38F3N5O5S — CID 24957453

About tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid

tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid (PubChem CID 24957453) has the molecular formula C30H38F3N5O5S and a molecular weight of 637.73 g/mol. Its IUPAC name is tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid
• PubChem CID: 24957453
• Molecular Formula: C30H38F3N5O5S
• Molecular Weight: 637.73 g/mol
• Exact Mass: 637.25
• IUPAC Name: tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid
• SMILES: CC(C)N1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(N(C(=O)O)C(C)(C)C)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O
• InChI: InChI=1S/C30H38F3N5O5S/c1-17(2)37-21(39)15-29(26(37)41)11-6-12-36(16-29)18-9-13-35(14-10-18)24(40)22-19-7-8-20(30(31,32)33)34-23(19)44-25(22)38(27(42)43)28(3,4)5/h7-8,17-18H,6,9-16H2,1-5H3,(H,42,43)
• InChIKey: XHGKRKWFVVYQLT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 114.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.73
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid (CID 24957453) is tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid is CC(C)N1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(N(C(=O)O)C(C)(C)C)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O.

What is the InChIKey of tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?

The InChIKey is XHGKRKWFVVYQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N5O5S/c1-17(2)37-21(39)15-29(26(37)41)11-6-12-36(16-29)18-9-13-35(14-10-18)24(40)22-19-7-8-20(30(31,32)33)34-23(19)44-25(22)38(27(42)43)28(3,4)5/h7-8,17-18H,6,9-16H2,1-5H3,(H,42,43).

What are the key properties of tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid?

tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid has a molecular weight of 637.73 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[4-(1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 24957453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).