tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate

C26H37N5O4S — CID 46174954

IUPACtert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C26H37N5O4S/c1-5-27-24(33)28-22-21(19-8-6-7-9-20(19)36-22)23(32)30-16-14-29(15-17-30)18-10-12-31(13-11-18)25(34)35-26(2,3)4/h6-9,18H,5,10-17H2,1-4H3,(H2,27,28,33)
InChIKeyBOTXYFKOQUBHJZ-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.20
Rot. Bonds4

About tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 46174954) has the molecular formula C26H37N5O4S and a molecular weight of 515.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID46174954
Molecular FormulaC26H37N5O4S
Molecular Weight515.68 g/mol
Exact Mass515.26
IUPAC Nametert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C26H37N5O4S/c1-5-27-24(33)28-22-21(19-8-6-7-9-20(19)36-22)23(32)30-16-14-29(15-17-30)18-10-12-31(13-11-18)25(34)35-26(2,3)4/h6-9,18H,5,10-17H2,1-4H3,(H2,27,28,33)
InChIKeyBOTXYFKOQUBHJZ-UHFFFAOYSA-N
XLogP4.20
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-(Carbamoylamino)-5-Phenyl-N-[(3s)-Piperidin-3-Yl]thiophene-3-Carboxamide
CID 11313946
1-[3-({4-[(5s)-3,3-Dimethyl-1-Oxo-2-Oxa-7-Azaspiro[4.5]dec-7-Yl]piperidin-1-Yl}carbonyl)-1-Benzothiophen-2-Yl]-3-Ethylurea
CID 53384658
(S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(4-(piperidine-1-carbonyl)phenyl)thiophen-2-yl)urea
CID 11236402
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate (CID 46174954) is tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate is CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is BOTXYFKOQUBHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4S/c1-5-27-24(33)28-22-21(19-8-6-7-9-20(19)36-22)23(32)30-16-14-29(15-17-30)18-10-12-31(13-11-18)25(34)35-26(2,3)4/h6-9,18H,5,10-17H2,1-4H3,(H2,27,28,33).
What are the key properties of tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 515.68 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(ethylcarbamoylamino)-1-benzothiophene-3-carbonyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46174954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).