N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide

C21H29ClN4O2S — CID 16665192

IUPACN-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCCCCCNC(=S)N1CCC2(CC1)CC(C(=O)NCc1ccc(Cl)cc1)=NO2
InChIInChI=1S/C21H29ClN4O2S/c1-2-3-4-11-23-20(29)26-12-9-21(10-13-26)14-18(25-28-21)19(27)24-15-16-5-7-17(22)8-6-16/h5-8H,2-4,9-15H2,1H3,(H,23,29)(H,24,27)
InChIKeyRQAVBOHFBNNAHA-UHFFFAOYSA-N
MW437.01 g/mol
LogP3.63
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide

N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 16665192) has the molecular formula C21H29ClN4O2S and a molecular weight of 437.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID16665192
Molecular FormulaC21H29ClN4O2S
Molecular Weight437.01 g/mol
Exact Mass436.17
IUPAC NameN-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCCCCCNC(=S)N1CCC2(CC1)CC(C(=O)NCc1ccc(Cl)cc1)=NO2
InChIInChI=1S/C21H29ClN4O2S/c1-2-3-4-11-23-20(29)26-12-9-21(10-13-26)14-18(25-28-21)19(27)24-15-16-5-7-17(22)8-6-16/h5-8H,2-4,9-15H2,1H3,(H,23,29)(H,24,27)
InChIKeyRQAVBOHFBNNAHA-UHFFFAOYSA-N
XLogP3.63
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 16665192) is N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is CCCCCNC(=S)N1CCC2(CC1)CC(C(=O)NCc1ccc(Cl)cc1)=NO2.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is RQAVBOHFBNNAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2S/c1-2-3-4-11-23-20(29)26-12-9-21(10-13-26)14-18(25-28-21)19(27)24-15-16-5-7-17(22)8-6-16/h5-8H,2-4,9-15H2,1H3,(H,23,29)(H,24,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 437.01 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 16665192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).