1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone

C28H25N5O3S — CID 41011101

IUPAC1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(C=CC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C28H25N5O3S/c1-19(2)21-9-11-22(12-10-21)26-17-18-28(31(29-26)23-7-5-4-6-8-23)32(30-27(37-28)20(3)34)24-13-15-25(16-14-24)33(35)36/h4-19H,1-3H3/t28-/m0/s1
InChIKeyWRBBLJZICAELSM-NDEPHWFRSA-N
MW511.61 g/mol
LogP6.31
Rot. Bonds6

About 1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone

1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone (PubChem CID 41011101) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is 1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
PubChem CID41011101
Molecular FormulaC28H25N5O3S
Molecular Weight511.61 g/mol
Exact Mass511.17
IUPAC Name1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(C=CC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C28H25N5O3S/c1-19(2)21-9-11-22(12-10-21)26-17-18-28(31(29-26)23-7-5-4-6-8-23)32(30-27(37-28)20(3)34)24-13-15-25(16-14-24)33(35)36/h4-19H,1-3H3/t28-/m0/s1
InChIKeyWRBBLJZICAELSM-NDEPHWFRSA-N
XLogP6.31
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5S)-8-(4-chlorophenyl)-4-(3-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone
CID 92510802
ethyl 8-(4-ethylphenyl)-4-(2-nitrophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 4261672
1-[(5S)-4'-ethyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40926934
methyl (5R)-2-acetyl-8-methyl-4-(4-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
CID 40965063
methyl 8-(4-bromophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962619
ethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962592
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
diethyl (5R)-8-methyl-4-(4-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 40905662
methyl (5R)-4'-methyl-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40849849
1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732318
7-(4-nitrophenyl)-1,2-diphenyl-5-(trifluoromethyl)-4-thia-6,7-diazaspiro[2.4]hepta-1,5-diene
CID 177498058
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone?
The IUPAC name of 1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone (CID 41011101) is 1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone.
What is the SMILES notation for 1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone?
The canonical SMILES for 1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone is CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@]2(C=CC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1.
What is the InChIKey of 1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone?
The InChIKey is WRBBLJZICAELSM-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-19(2)21-9-11-22(12-10-21)26-17-18-28(31(29-26)23-7-5-4-6-8-23)32(30-27(37-28)20(3)34)24-13-15-25(16-14-24)33(35)36/h4-19H,1-3H3/t28-/m0/s1.
What are the key properties of 1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone?
1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone has a molecular weight of 511.61 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-4-(4-nitrophenyl)-10-phenyl-8-(4-propan-2-ylphenyl)-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-trien-2-yl]ethanone is sourced from PubChem (CID 41011101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).