6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C34H34ClN5O3S2 — CID 99670724

IUPAC6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESC[C@@H](NC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4cccc(S(=O)(=O)N5CCOCC5)c4)nn13)CCCC2)c1ccccc1
InChIInChI=1S/C34H34ClN5O3S2/c1-23(24-8-3-2-4-9-24)36-33(44)31-30(25-13-15-27(35)16-14-25)29-12-5-6-17-39-32(37-40(31)34(29)39)26-10-7-11-28(22-26)45(41,42)38-18-20-43-21-19-38/h2-4,7-11,13-16,22-23H,5-6,12,17-21H2,1H3,(H,36,44)/t23-/m1/s1
InChIKeyCVWRIAYMWUORSP-HSZRJFAPSA-N
MW660.27 g/mol
LogP6.51
Rot. Bonds7

About 6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 99670724) has the molecular formula C34H34ClN5O3S2 and a molecular weight of 660.27 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID99670724
Molecular FormulaC34H34ClN5O3S2
Molecular Weight660.27 g/mol
Exact Mass659.18
IUPAC Name6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESC[C@@H](NC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4cccc(S(=O)(=O)N5CCOCC5)c4)nn13)CCCC2)c1ccccc1
InChIInChI=1S/C34H34ClN5O3S2/c1-23(24-8-3-2-4-9-24)36-33(44)31-30(25-13-15-27(35)16-14-25)29-12-5-6-17-39-32(37-40(31)34(29)39)26-10-7-11-28(22-26)45(41,42)38-18-20-43-21-19-38/h2-4,7-11,13-16,22-23H,5-6,12,17-21H2,1H3,(H,36,44)/t23-/m1/s1
InChIKeyCVWRIAYMWUORSP-HSZRJFAPSA-N
XLogP6.51
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.27
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 129392684
6-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-2-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 4081372
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 7733419
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
2-fluoro-5-morpholin-4-ylsulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 8712990
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine
CID 4152869
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 7944643
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 7944640
3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 3803772
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfonylmorpholine
CID 4094415
3-morpholin-4-ylsulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 27886460
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of 6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 99670724) is 6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is C[C@@H](NC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4cccc(S(=O)(=O)N5CCOCC5)c4)nn13)CCCC2)c1ccccc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is CVWRIAYMWUORSP-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H34ClN5O3S2/c1-23(24-8-3-2-4-9-24)36-33(44)31-30(25-13-15-27(35)16-14-25)29-12-5-6-17-39-32(37-40(31)34(29)39)26-10-7-11-28(22-26)45(41,42)38-18-20-43-21-19-38/h2-4,7-11,13-16,22-23H,5-6,12,17-21H2,1H3,(H,36,44)/t23-/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 660.27 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 99670724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).