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

C29H36F3N5O6S — CID 59279664

IUPACtert-butyl N-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate
SMILESCC(C)N1C(=O)OC2(CCCN(C3CCN(C(=O)c4c(NC(=O)OC(C)(C)C)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O
InChIInChI=1S/C29H36F3N5O6S/c1-16(2)37-24(39)28(43-26(37)41)11-6-12-36(15-28)17-9-13-35(14-10-17)23(38)20-18-7-8-19(29(30,31)32)33-21(18)44-22(20)34-25(40)42-27(3,4)5/h7-8,16-17H,6,9-15H2,1-5H3,(H,34,40)
InChIKeyPENIOPJXCZEUMC-UHFFFAOYSA-N
MW639.70 g/mol
LogP5.49
Rot. Bonds4

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

tert-butyl N-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate (PubChem CID 59279664) has the molecular formula C29H36F3N5O6S and a molecular weight of 639.70 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-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-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate
PubChem CID59279664
Molecular FormulaC29H36F3N5O6S
Molecular Weight639.70 g/mol
Exact Mass639.23
IUPAC Nametert-butyl N-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate
SMILESCC(C)N1C(=O)OC2(CCCN(C3CCN(C(=O)c4c(NC(=O)OC(C)(C)C)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O
InChIInChI=1S/C29H36F3N5O6S/c1-16(2)37-24(39)28(43-26(37)41)11-6-12-36(15-28)17-9-13-35(14-10-17)23(38)20-18-7-8-19(29(30,31)32)33-21(18)44-22(20)34-25(40)42-27(3,4)5/h7-8,16-17H,6,9-15H2,1-5H3,(H,34,40)
InChIKeyPENIOPJXCZEUMC-UHFFFAOYSA-N
XLogP5.49
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-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-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-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-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate (CID 59279664) is tert-butyl N-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-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-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-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-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate is CC(C)N1C(=O)OC2(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-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate?
The InChIKey is PENIOPJXCZEUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O6S/c1-16(2)37-24(39)28(43-26(37)41)11-6-12-36(15-28)17-9-13-35(14-10-17)23(38)20-18-7-8-19(29(30,31)32)33-21(18)44-22(20)34-25(40)42-27(3,4)5/h7-8,16-17H,6,9-15H2,1-5H3,(H,34,40).
What are the key properties of tert-butyl N-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate?
tert-butyl N-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate has a molecular weight of 639.70 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2,4-dioxo-3-propan-2-yl-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 59279664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).