tert-butyl N-[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]carbamate

C30H38F3N5O5S — CID 59279675

IUPACtert-butyl N-[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]carbamate
SMILESCC(C)N1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(NC(=O)OC(C)(C)C)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O
InChIInChI=1S/C30H38F3N5O5S/c1-17(2)38-21(39)15-29(26(38)41)11-6-12-37(16-29)18-9-13-36(14-10-18)25(40)22-19-7-8-20(30(31,32)33)34-23(19)44-24(22)35-27(42)43-28(3,4)5/h7-8,17-18H,6,9-16H2,1-5H3,(H,35,42)
InChIKeyUJYWMTOUNBBYPY-UHFFFAOYSA-N
MW637.73 g/mol
LogP5.52
Rot. Bonds4

About tert-butyl N-[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]carbamate

tert-butyl N-[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]carbamate (PubChem CID 59279675) has the molecular formula C30H38F3N5O5S and a molecular weight of 637.73 g/mol. Its IUPAC name is tert-butyl N-[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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[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]carbamate
PubChem CID59279675
Molecular FormulaC30H38F3N5O5S
Molecular Weight637.73 g/mol
Exact Mass637.25
IUPAC Nametert-butyl N-[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]carbamate
SMILESCC(C)N1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(NC(=O)OC(C)(C)C)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O
InChIInChI=1S/C30H38F3N5O5S/c1-17(2)38-21(39)15-29(26(38)41)11-6-12-37(16-29)18-9-13-36(14-10-18)25(40)22-19-7-8-20(30(31,32)33)34-23(19)44-24(22)35-27(42)43-28(3,4)5/h7-8,17-18H,6,9-16H2,1-5H3,(H,35,42)
InChIKeyUJYWMTOUNBBYPY-UHFFFAOYSA-N
XLogP5.52
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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]carbamate?
The IUPAC name of tert-butyl N-[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]carbamate (CID 59279675) is tert-butyl N-[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]carbamate.
What is the SMILES notation for tert-butyl N-[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]carbamate?
The canonical SMILES for tert-butyl N-[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]carbamate is CC(C)N1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(NC(=O)OC(C)(C)C)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O.
What is the InChIKey of tert-butyl N-[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]carbamate?
The InChIKey is UJYWMTOUNBBYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N5O5S/c1-17(2)38-21(39)15-29(26(38)41)11-6-12-37(16-29)18-9-13-36(14-10-18)25(40)22-19-7-8-20(30(31,32)33)34-23(19)44-24(22)35-27(42)43-28(3,4)5/h7-8,17-18H,6,9-16H2,1-5H3,(H,35,42).
What are the key properties of tert-butyl N-[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]carbamate?
tert-butyl N-[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]carbamate has a molecular weight of 637.73 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[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]carbamate is sourced from PubChem (CID 59279675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).