tert-butyl-[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]carbamic acid

C29H36F3N5O6S — CID 68665170

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

About tert-butyl-[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]carbamic acid

tert-butyl-[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]carbamic acid (PubChem CID 68665170) has the molecular formula C29H36F3N5O6S and a molecular weight of 639.70 g/mol. Its IUPAC name is tert-butyl-[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]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[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]carbamic acid
PubChem CID68665170
Molecular FormulaC29H36F3N5O6S
Molecular Weight639.70 g/mol
Exact Mass639.23
IUPAC Nametert-butyl-[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]carbamic acid
SMILESCC(C)N1C(=O)OC2(CCCN(C3CCN(C(=O)c4c(N(C(=O)O)C(C)(C)C)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O
InChIInChI=1S/C29H36F3N5O6S/c1-16(2)36-24(39)28(43-26(36)42)11-6-12-35(15-28)17-9-13-34(14-10-17)22(38)20-18-7-8-19(29(30,31)32)33-21(18)44-23(20)37(25(40)41)27(3,4)5/h7-8,16-17H,6,9-15H2,1-5H3,(H,40,41)
InChIKeyKLCZJWSYPXALLX-UHFFFAOYSA-N
XLogP5.42
TPSA123.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[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]carbamic acid?
The IUPAC name of tert-butyl-[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]carbamic acid (CID 68665170) is tert-butyl-[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]carbamic acid.
What is the SMILES notation for tert-butyl-[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]carbamic acid?
The canonical SMILES for tert-butyl-[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]carbamic acid is CC(C)N1C(=O)OC2(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-(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]carbamic acid?
The InChIKey is KLCZJWSYPXALLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O6S/c1-16(2)36-24(39)28(43-26(36)42)11-6-12-35(15-28)17-9-13-34(14-10-17)22(38)20-18-7-8-19(29(30,31)32)33-21(18)44-23(20)37(25(40)41)27(3,4)5/h7-8,16-17H,6,9-15H2,1-5H3,(H,40,41).
What are the key properties of tert-butyl-[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]carbamic acid?
tert-butyl-[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]carbamic acid has a molecular weight of 639.70 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[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]carbamic acid is sourced from PubChem (CID 68665170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).