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

C28H25ClN4OS — CID 41011050

IUPAC1-[(5S)-4-(3-chlorophenyl)-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(c2cccc(Cl)c2)[C@@]2(C=CC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C28H25ClN4OS/c1-19(2)21-12-14-22(15-13-21)26-16-17-28(32(30-26)24-9-5-4-6-10-24)33(31-27(35-28)20(3)34)25-11-7-8-23(29)18-25/h4-19H,1-3H3/t28-/m0/s1
InChIKeyLDJGRRRJICFHKF-NDEPHWFRSA-N
MW501.06 g/mol
LogP7.05
Rot. Bonds5

About 1-[(5S)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-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 41011050) has the molecular formula C28H25ClN4OS and a molecular weight of 501.06 g/mol. Its IUPAC name is 1-[(5S)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-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 CID41011050
Molecular FormulaC28H25ClN4OS
Molecular Weight501.06 g/mol
Exact Mass500.14
IUPAC Name1-[(5S)-4-(3-chlorophenyl)-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(c2cccc(Cl)c2)[C@@]2(C=CC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1
InChIInChI=1S/C28H25ClN4OS/c1-19(2)21-12-14-22(15-13-21)26-16-17-28(32(30-26)24-9-5-4-6-10-24)33(31-27(35-28)20(3)34)25-11-7-8-23(29)18-25/h4-19H,1-3H3/t28-/m0/s1
InChIKeyLDJGRRRJICFHKF-NDEPHWFRSA-N
XLogP7.05
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.06
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
methyl (5R)-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 98379064
methyl (5R)-8-(4-bromophenyl)-4-(3-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 98588414
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
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
2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 3290995
(5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 42545250
1-[(5R)-1'-acetyl-3',4-diphenylspiro[1,3,4-thiadiazole-5,2'-benzimidazole]-2-yl]ethanone
CID 94841438
1-[3-(4-propan-2-ylphenyl)phenyl]ethanone
CID 61034135
1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4979275
2-benzoyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 4597529
1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-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 41011050) is 1-[(5S)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(c2cccc(Cl)c2)[C@@]2(C=CC(c3ccc(C(C)C)cc3)=NN2c2ccccc2)S1.
What is the InChIKey of 1-[(5S)-4-(3-chlorophenyl)-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 LDJGRRRJICFHKF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H25ClN4OS/c1-19(2)21-12-14-22(15-13-21)26-16-17-28(32(30-26)24-9-5-4-6-10-24)33(31-27(35-28)20(3)34)25-11-7-8-23(29)18-25/h4-19H,1-3H3/t28-/m0/s1.
What are the key properties of 1-[(5S)-4-(3-chlorophenyl)-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-(3-chlorophenyl)-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 501.06 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-4-(3-chlorophenyl)-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 41011050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).