5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride

C46H43Cl3F2N8O3S2 — CID 159082373

IUPAC5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride
SMILESCN(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CN(C)CC(=O)O.Cl.Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C23H20ClFN4OS.C19H13ClFN3S.C4H9NO2.ClH/c1-29(2)12-20(30)28-19-7-6-14(11-26-19)8-16-10-18-23(27-13-31-18)21(22(16)25)15-4-3-5-17(24)9-15;20-14-3-1-2-12(7-14)17-18(21)13(8-15-19(17)24-10-25-15)6-11-4-5-16(22)23-9-11;1-5(2)3-4(6)7;/h3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30);1-5,7-10H,6H2,(H2,22,23);3H2,1-2H3,(H,6,7);1H
InChIKeyLFVRLCVILLZJMQ-UHFFFAOYSA-N
MW964.39 g/mol
LogP10.62
Rot. Bonds11

About 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride

5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride (PubChem CID 159082373) has the molecular formula C46H43Cl3F2N8O3S2 and a molecular weight of 964.39 g/mol. Its IUPAC name is 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride.

Molecular Properties

Compound Name5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride
PubChem CID159082373
Molecular FormulaC46H43Cl3F2N8O3S2
Molecular Weight964.39 g/mol
Exact Mass962.19
IUPAC Name5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride
SMILESCN(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CN(C)CC(=O)O.Cl.Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C23H20ClFN4OS.C19H13ClFN3S.C4H9NO2.ClH/c1-29(2)12-20(30)28-19-7-6-14(11-26-19)8-16-10-18-23(27-13-31-18)21(22(16)25)15-4-3-5-17(24)9-15;20-14-3-1-2-12(7-14)17-18(21)13(8-15-19(17)24-10-25-15)6-11-4-5-16(22)23-9-11;1-5(2)3-4(6)7;/h3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30);1-5,7-10H,6H2,(H2,22,23);3H2,1-2H3,(H,6,7);1H
InChIKeyLFVRLCVILLZJMQ-UHFFFAOYSA-N
XLogP10.62
TPSA150.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.39
LogP ≤ 510.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride with MolForge

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Related Compounds

2-[[5-[[4-(3-Chlorophenyl)-5-fluoro-2-methyl-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-methylamino]acetic acid
CID 57695112
N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide
CID 57695118
(2R)-1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxamide
CID 57695123
2-[[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]amino]-N,N-dimethyl-2-oxoethanamine oxide
CID 57695139
(2S)-1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 57695166
(2S)-1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]azetidine-2-carboxamide
CID 57695228
{5-[4-(3-chloro-phenyl)-5-fluoro-benzothiazol-6-ylmethyl]-pyridin-2-yl}-carbamic Acid Ethyl Ester
CID 57695257
1-[5-[[4-(3-Chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea
CID 57695273
2-[[5-[[4-(3-Chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-ethylamino]acetic acid
CID 68167459
1-[5-[[4-(3-Chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 68441121
N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-methylbutanamide
CID 91030196
Ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 91056437

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride?
The IUPAC name of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride (CID 159082373) is 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride.
What is the SMILES notation for 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride?
The canonical SMILES for 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride is CN(C)CC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.CN(C)CC(=O)O.Cl.Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride?
The InChIKey is LFVRLCVILLZJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4OS.C19H13ClFN3S.C4H9NO2.ClH/c1-29(2)12-20(30)28-19-7-6-14(11-26-19)8-16-10-18-23(27-13-31-18)21(22(16)25)15-4-3-5-17(24)9-15;20-14-3-1-2-12(7-14)17-18(21)13(8-15-19(17)24-10-25-15)6-11-4-5-16(22)23-9-11;1-5(2)3-4(6)7;/h3-7,9-11,13H,8,12H2,1-2H3,(H,26,28,30);1-5,7-10H,6H2,(H2,22,23);3H2,1-2H3,(H,6,7);1H.
What are the key properties of 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride?
5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride has a molecular weight of 964.39 g/mol, XLogP of 10.62, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]pyridin-2-amine;N-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-2-(dimethylamino)acetamide;2-(dimethylamino)acetic acid;hydrochloride is sourced from PubChem (CID 159082373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).