N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride

C27H31ClF3N5O3S2 — CID 162641001

IUPACN-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride
SMILESCN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1.Cl
InChIInChI=1S/C27H30F3N5O3S2.ClH/c1-33-14-20(15-33)26(36)32-13-17-5-6-22-23(18-3-2-4-19(12-18)25(31)39)16-35(24(22)11-17)21-7-9-34(10-8-21)40(37,38)27(28,29)30;/h2-6,11-12,16,20-21H,7-10,13-15H2,1H3,(H2,31,39)(H,32,36);1H
InChIKeyGIGQCJVFXWEBNX-UHFFFAOYSA-N
MW630.16 g/mol
LogP4.03
Rot. Bonds7

About N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride

N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride (PubChem CID 162641001) has the molecular formula C27H31ClF3N5O3S2 and a molecular weight of 630.16 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride
PubChem CID162641001
Molecular FormulaC27H31ClF3N5O3S2
Molecular Weight630.16 g/mol
Exact Mass629.15
IUPAC NameN-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride
SMILESCN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1.Cl
InChIInChI=1S/C27H30F3N5O3S2.ClH/c1-33-14-20(15-33)26(36)32-13-17-5-6-22-23(18-3-2-4-19(12-18)25(31)39)16-35(24(22)11-17)21-7-9-34(10-8-21)40(37,38)27(28,29)30;/h2-6,11-12,16,20-21H,7-10,13-15H2,1H3,(H2,31,39)(H,32,36);1H
InChIKeyGIGQCJVFXWEBNX-UHFFFAOYSA-N
XLogP4.03
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.16
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

AS-99 free base
CID 138630366
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(1H-indol-6-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 67441550
N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide
CID 138608677
US10385036, Example 12
CID 122443206
US10385036, Example 5
CID 122443232
US10385036, Example 9
CID 135334828
AS-99 negative control
CID 146561611
N-[[3-(3-carbamothioylphenyl)-1-(1-methylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 178117190
1-[1-(4-Fluorophenethyl)piperidin-4-yl]-6-acetamidomethylindole
CID 9843537
N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide;hydrochloride
CID 138608676
N-[[3-(3-carbamothioylphenyl)-1-[4-(trifluoromethylsulfonyl)cyclohexyl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide
CID 172451542
3-[1-(3,3-Difluoropropyl)-6-[(trifluoromethylsulfonylamino)methyl]indol-3-yl]benzenecarbothioamide
CID 132135603

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride (CID 162641001) is N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride is CN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1.Cl.
What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride?
The InChIKey is GIGQCJVFXWEBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3S2.ClH/c1-33-14-20(15-33)26(36)32-13-17-5-6-22-23(18-3-2-4-19(12-18)25(31)39)16-35(24(22)11-17)21-7-9-34(10-8-21)40(37,38)27(28,29)30;/h2-6,11-12,16,20-21H,7-10,13-15H2,1H3,(H2,31,39)(H,32,36);1H.
What are the key properties of N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride?
N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride has a molecular weight of 630.16 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]-1-methylazetidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 162641001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).