1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea

C28H40N6O3S — CID 70689978

IUPAC1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(CCN(C(C)C)C3=O)C2)CC1
InChIInChI=1S/C28H40N6O3S/c1-5-29-27(37)31-24-22(21-8-7-19(4)30-23(21)38-24)25(35)32-14-9-20(10-15-32)33-13-6-11-28(17-33)12-16-34(18(2)3)26(28)36/h7-8,18,20H,5-6,9-17H2,1-4H3,(H2,29,31,37)/t28-/m0/s1
InChIKeyLIZCFBCVBWOYFX-NDEPHWFRSA-N
MW540.73 g/mol
LogP4.07
Rot. Bonds5

About 1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea

1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea (PubChem CID 70689978) has the molecular formula C28H40N6O3S and a molecular weight of 540.73 g/mol. Its IUPAC name is 1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
PubChem CID70689978
Molecular FormulaC28H40N6O3S
Molecular Weight540.73 g/mol
Exact Mass540.29
IUPAC Name1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(CCN(C(C)C)C3=O)C2)CC1
InChIInChI=1S/C28H40N6O3S/c1-5-29-27(37)31-24-22(21-8-7-19(4)30-23(21)38-24)25(35)32-14-9-20(10-15-32)33-13-6-11-28(17-33)12-16-34(18(2)3)26(28)36/h7-8,18,20H,5-6,9-17H2,1-4H3,(H2,29,31,37)/t28-/m0/s1
InChIKeyLIZCFBCVBWOYFX-NDEPHWFRSA-N
XLogP4.07
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea (CID 70689978) is 1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea is CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(CCN(C(C)C)C3=O)C2)CC1.
What is the InChIKey of 1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
The InChIKey is LIZCFBCVBWOYFX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H40N6O3S/c1-5-29-27(37)31-24-22(21-8-7-19(4)30-23(21)38-24)25(35)32-14-9-20(10-15-32)33-13-6-11-28(17-33)12-16-34(18(2)3)26(28)36/h7-8,18,20H,5-6,9-17H2,1-4H3,(H2,29,31,37)/t28-/m0/s1.
What are the key properties of 1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea?
1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea has a molecular weight of 540.73 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea is sourced from PubChem (CID 70689978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).