N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid — IUPAC name, SMILES, InChIKey & properties

Name: N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid

N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid (PubChem CID 158377967) has the molecular formula C86H90BrF3N20O8S3 and a molecular weight of 1764.90 g/mol. Its IUPAC name is N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid
PubChem CID	158377967
Molecular Formula	C86H90BrF3N20O8S3
Molecular Weight	1764.90 g/mol
Exact Mass	1762.55
IUPAC Name	N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid
SMILES	C.COCCBr.COCCC[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCN(C)[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@H](N)CC5)c3)nn2)cc1.O=C(O)C(F)(F)F
InChI	InChI=1S/C28H29N7O2S.C28H28N6O2S.C24H21N7OS.C3H7BrO.C2HF3O2.CH4/c1-34(12-13-37-2)23-10-11-24-26(15-23)38-28(30-24)31-27(36)22-5-3-4-20(14-22)17-35-18-25(32-33-35)21-8-6-19(16-29)7-9-21;1-36-13-3-5-19-9-12-24-26(15-19)37-28(30-24)31-27(35)23-6-2-4-21(14-23)17-34-18-25(32-33-34)22-10-7-20(16-29)8-11-22;25-12-15-4-6-17(7-5-15)21-14-31(30-29-21)13-16-2-1-3-18(10-16)23(32)28-24-27-20-9-8-19(26)11-22(20)33-24;1-5-3-2-4;3-2(4,5)1(6)7;/h3-9,14,18,23H,10-13,15,17H2,1-2H3,(H,30,31,36);2,4,6-8,10-11,14,18-19H,3,5,9,12-13,15,17H2,1H3,(H,30,31,35);1-7,10,14,19H,8-9,11,13,26H2,(H,27,28,32);2-3H2,1H3;(H,6,7);1H4/t23-;2*19-;;;/m111.../s1
InChIKey	DCVCQOVQXAOQDB-MZJYLQQMSA-N
XLogP	14.80
TPSA	383.72 Å²
H-Bond Donors	5
H-Bond Acceptors	27
Rotatable Bonds	25
Heavy Atoms	121
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.90
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Analyze N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid (CID 158377967) is N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid is C.COCCBr.COCCC[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCN(C)[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@H](N)CC5)c3)nn2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid?

The InChIKey is DCVCQOVQXAOQDB-MZJYLQQMSA-N. The full InChI is InChI=1S/C28H29N7O2S.C28H28N6O2S.C24H21N7OS.C3H7BrO.C2HF3O2.CH4/c1-34(12-13-37-2)23-10-11-24-26(15-23)38-28(30-24)31-27(36)22-5-3-4-20(14-22)17-35-18-25(32-33-35)21-8-6-19(16-29)7-9-21;1-36-13-3-5-19-9-12-24-26(15-19)37-28(30-24)31-27(35)23-6-2-4-21(14-23)17-34-18-25(32-33-34)22-10-7-20(16-29)8-11-22;25-12-15-4-6-17(7-5-15)21-14-31(30-29-21)13-16-2-1-3-18(10-16)23(32)28-24-27-20-9-8-19(26)11-22(20)33-24;1-5-3-2-4;3-2(4,5)1(6)7;/h3-9,14,18,23H,10-13,15,17H2,1-2H3,(H,30,31,36);2,4,6-8,10-11,14,18-19H,3,5,9,12-13,15,17H2,1H3,(H,30,31,35);1-7,10,14,19H,8-9,11,13,26H2,(H,27,28,32);2-3H2,1H3;(H,6,7);1H4/t23-;2*19-;;;/m111.../s1.

What are the key properties of N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid?

Where does this data come from?

All data for N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]benzamide;1-bromo-2-methoxyethane;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158377967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).