1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea

C27H36N4O4S — CID 53384658

IUPAC1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1
InChIInChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34)/t27-/m0/s1
InChIKeyDSUNZEZCXUMUEH-MHZLTWQESA-N
MW512.68 g/mol
LogP4.45
Rot. Bonds4

About 1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea

1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea (PubChem CID 53384658) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea
PubChem CID53384658
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Name1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1
InChIInChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34)/t27-/m0/s1
InChIKeyDSUNZEZCXUMUEH-MHZLTWQESA-N
XLogP4.45
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea with MolForge

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Launch Full Analysis

Related Compounds

N-(3-{[4-(3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl)piperidin-1-yl]carbonyl}-1-benzothien-2-yl)-N'-ethylurea
CID 16049279
1-Ethyl-3-[3-[4-(2-ethyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 16049349
[3-[4-(2-Ethyl-1,3-dioxo-2,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 16049419
1-Ethyl-3-[3-[4-(3-ethyl-2,4-dioxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 16049420
N-(3-{[4-(2-isopropyl-1-oxo-2,7-diazaspiro[4.5]dec-7-yl)piperidin-1-yl]carbonyl}-1-benzothien-2-yl)-N'-methylurea
CID 16049422
[3-[4-(3-Ethyl-2,4-dioxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 16049424
1-[3-[4-(2,3-Dimethyl-1,4-dioxo-2,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea
CID 44199807
1-[3-[4-(2,3-Diethyl-1,4-dioxo-2,3,9-triazaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-methylurea
CID 44199810
1-[3-[4-(5,7-dioxospiro[2,3-dihydro-1H-pyrazolo[1,2-a]pyrazole-6,3'-piperidine]-1'-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea
CID 44199917
1-(3-(4-(1',3'-Dioxohexahydrospiro[piperidine-3,2'-pyrazolo[1,2-a]pyridazin]-1-yl)piperidine-1-carbonyl)benzo[b]thiophen-2-yl)-3-methylurea
CID 44199919
1-[3-[4-(1,3-Dioxospiro[5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2,3'-piperidine]-1'-yl)piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea
CID 44199920
Tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate
CID 46174954

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?
The IUPAC name of 1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea (CID 53384658) is 1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?
The canonical SMILES for 1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1.
What is the InChIKey of 1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?
The InChIKey is DSUNZEZCXUMUEH-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34)/t27-/m0/s1.
What are the key properties of 1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea?
1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea has a molecular weight of 512.68 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-1-benzothiophen-2-yl]-3-ethylurea is sourced from PubChem (CID 53384658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).