[8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate

C23H25ClN4O3S — CID 91093533

IUPAC[8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=CC2(CCN(C(=S)NCc3ccccc3)CC2)ON1
InChIInChI=1S/C23H25ClN4O3S/c24-19-8-6-18(7-9-19)16-26-22(29)30-20-14-23(31-27-20)10-12-28(13-11-23)21(32)25-15-17-4-2-1-3-5-17/h1-9,14,27H,10-13,15-16H2,(H,25,32)(H,26,29)
InChIKeyNVVPBVWOIXAPHE-UHFFFAOYSA-N
MW473.00 g/mol
LogP3.85
Rot. Bonds5

About [8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate

[8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 91093533) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is [8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID91093533
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name[8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=CC2(CCN(C(=S)NCc3ccccc3)CC2)ON1
InChIInChI=1S/C23H25ClN4O3S/c24-19-8-6-18(7-9-19)16-26-22(29)30-20-14-23(31-27-20)10-12-28(13-11-23)21(32)25-15-17-4-2-1-3-5-17/h1-9,14,27H,10-13,15-16H2,(H,25,32)(H,26,29)
InChIKeyNVVPBVWOIXAPHE-UHFFFAOYSA-N
XLogP3.85
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 90994051
[8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246202
[8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246217
[8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246218
[8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 90684601
3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90735819
N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90801592
N-benzyl-3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91151324
1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl N-[(4-chlorophenyl)methyl]carbamate
CID 91242068
[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 91259619
3-(4-chlorophenyl)-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91271339
[8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 91517150

Frequently Asked Questions

What is the IUPAC name of [8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 91093533) is [8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)cc1)OC1=CC2(CCN(C(=S)NCc3ccccc3)CC2)ON1.
What is the InChIKey of [8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is NVVPBVWOIXAPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c24-19-8-6-18(7-9-19)16-26-22(29)30-20-14-23(31-27-20)10-12-28(13-11-23)21(32)25-15-17-4-2-1-3-5-17/h1-9,14,27H,10-13,15-16H2,(H,25,32)(H,26,29).
What are the key properties of [8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
[8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 473.00 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 91093533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).