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

C35H40ClN5O3S2 — CID 129392684

IUPACN-[(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
SMILESC[C@H](NC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4cccc(S(=O)(=O)N5CCOCC5)c4)nn13)CCCC2)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C35H40ClN5O3S2/c1-22(30-20-23-8-9-25(30)19-23)37-34(45)32-31(24-10-12-27(36)13-11-24)29-7-2-3-14-40-33(38-41(32)35(29)40)26-5-4-6-28(21-26)46(42,43)39-15-17-44-18-16-39/h4-6,10-13,21-23,25,30H,2-3,7-9,14-20H2,1H3,(H,37,45)/t22-,23-,25-,30+/m0/s1
InChIKeyUUIGFVOAFJVWKJ-VAVWXBAFSA-N
MW678.32 g/mol
LogP6.57
Rot. Bonds7

About 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

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 (PubChem CID 129392684) has the molecular formula C35H40ClN5O3S2 and a molecular weight of 678.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID129392684
Molecular FormulaC35H40ClN5O3S2
Molecular Weight678.32 g/mol
Exact Mass677.23
IUPAC NameN-[(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
SMILESC[C@H](NC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4cccc(S(=O)(=O)N5CCOCC5)c4)nn13)CCCC2)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C35H40ClN5O3S2/c1-22(30-20-23-8-9-25(30)19-23)37-34(45)32-31(24-10-12-27(36)13-11-24)29-7-2-3-14-40-33(38-41(32)35(29)40)26-5-4-6-28(21-26)46(42,43)39-15-17-44-18-16-39/h4-6,10-13,21-23,25,30H,2-3,7-9,14-20H2,1H3,(H,37,45)/t22-,23-,25-,30+/m0/s1
InChIKeyUUIGFVOAFJVWKJ-VAVWXBAFSA-N
XLogP6.57
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.32
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
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-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 129376517
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2453465
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 4837472
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 98288990
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 43009008
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 43009311
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfonylmorpholine
CID 4152869
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55363627
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46801645
1-(3-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 46561024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4cccc(S(=O)(=O)N5CCOCC5)c4)nn13)CCCC2)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is UUIGFVOAFJVWKJ-VAVWXBAFSA-N. The full InChI is InChI=1S/C35H40ClN5O3S2/c1-22(30-20-23-8-9-25(30)19-23)37-34(45)32-31(24-10-12-27(36)13-11-24)29-7-2-3-14-40-33(38-41(32)35(29)40)26-5-4-6-28(21-26)46(42,43)39-15-17-44-18-16-39/h4-6,10-13,21-23,25,30H,2-3,7-9,14-20H2,1H3,(H,37,45)/t22-,23-,25-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 678.32 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129392684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).