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

C34H40ClN5O3S2 — CID 4081372

IUPAC6-(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
SMILESCC1CCCC(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5cccc(S(=O)(=O)N6CCOCC6)c5)nn24)CCCC3)C1C
InChIInChI=1S/C34H40ClN5O3S2/c1-22-7-5-11-29(23(22)2)36-33(44)31-30(24-12-14-26(35)15-13-24)28-10-3-4-16-39-32(37-40(31)34(28)39)25-8-6-9-27(21-25)45(41,42)38-17-19-43-20-18-38/h6,8-9,12-15,21-23,29H,3-5,7,10-11,16-20H2,1-2H3,(H,36,44)
InChIKeyKEYRIWYLUIYZRQ-UHFFFAOYSA-N
MW666.31 g/mol
LogP6.57
Rot. Bonds6

About 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

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 (PubChem CID 4081372) has the molecular formula C34H40ClN5O3S2 and a molecular weight of 666.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID4081372
Molecular FormulaC34H40ClN5O3S2
Molecular Weight666.31 g/mol
Exact Mass665.23
IUPAC Name6-(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
SMILESCC1CCCC(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5cccc(S(=O)(=O)N6CCOCC6)c5)nn24)CCCC3)C1C
InChIInChI=1S/C34H40ClN5O3S2/c1-22-7-5-11-29(23(22)2)36-33(44)31-30(24-12-14-26(35)15-13-24)28-10-3-4-16-39-32(37-40(31)34(28)39)25-8-6-9-27(21-25)45(41,42)38-17-19-43-20-18-38/h6,8-9,12-15,21-23,29H,3-5,7,10-11,16-20H2,1-2H3,(H,36,44)
InChIKeyKEYRIWYLUIYZRQ-UHFFFAOYSA-N
XLogP6.57
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.31
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-(2,3-dimethylcyclohexyl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4528163
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine
CID 4152869
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfonylmorpholine
CID 4094415
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 11919996
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 41166690
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 98518961
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 41070596
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 26744296
2-chloro-N-(2,3-dimethylcyclohexyl)-5-piperidin-1-ylsulfonylbenzamide
CID 25162143
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932650

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCCC(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5cccc(S(=O)(=O)N6CCOCC6)c5)nn24)CCCC3)C1C.
What is the InChIKey of 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?
The InChIKey is KEYRIWYLUIYZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O3S2/c1-22-7-5-11-29(23(22)2)36-33(44)31-30(24-12-14-26(35)15-13-24)28-10-3-4-16-39-32(37-40(31)34(28)39)25-8-6-9-27(21-25)45(41,42)38-17-19-43-20-18-38/h6,8-9,12-15,21-23,29H,3-5,7,10-11,16-20H2,1-2H3,(H,36,44).
What are the key properties of 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?
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 has a molecular weight of 666.31 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4081372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).