1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride

C65H65ClF9N15O6S3 — CID 157394570

IUPAC1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride
SMILESC/N=C(\N)NCCC[C@H](N)C(=O)c1nc2ccccc2s1.C/N=C(\N)NCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1.NC(N)=NCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1.O=C(Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O2S.C21H20F3N5O2S.C14H19N5OS.C8H4ClF3O/c1-27-21(26)28-12-6-10-16(18(31)20-30-15-9-4-5-11-17(15)33-20)29-19(32)13-7-2-3-8-14(13)22(23,24)25;22-21(23,24)13-7-2-1-6-12(13)18(31)28-15(9-5-11-27-20(25)26)17(30)19-29-14-8-3-4-10-16(14)32-19;1-17-14(16)18-8-4-5-9(15)12(20)13-19-10-6-2-3-7-11(10)21-13;9-7(13)5-3-1-2-4-6(5)8(10,11)12/h2-5,7-9,11,16H,6,10,12H2,1H3,(H,29,32)(H3,26,27,28);1-4,6-8,10,15H,5,9,11H2,(H,28,31)(H4,25,26,27);2-3,6-7,9H,4-5,8,15H2,1H3,(H3,16,17,18);1-4H/t16-;15-;9-;/m000./s1
InChIKeyBMKKUEZFLALICR-HEUKMXELSA-N
MW1454.97 g/mol
LogP11.17
Rot. Bonds23

About 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride

1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride (PubChem CID 157394570) has the molecular formula C65H65ClF9N15O6S3 and a molecular weight of 1454.97 g/mol. Its IUPAC name is 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride
PubChem CID157394570
Molecular FormulaC65H65ClF9N15O6S3
Molecular Weight1454.97 g/mol
Exact Mass1453.39
IUPAC Name1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride
SMILESC/N=C(\N)NCCC[C@H](N)C(=O)c1nc2ccccc2s1.C/N=C(\N)NCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1.NC(N)=NCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1.O=C(Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O2S.C21H20F3N5O2S.C14H19N5OS.C8H4ClF3O/c1-27-21(26)28-12-6-10-16(18(31)20-30-15-9-4-5-11-17(15)33-20)29-19(32)13-7-2-3-8-14(13)22(23,24)25;22-21(23,24)13-7-2-1-6-12(13)18(31)28-15(9-5-11-27-20(25)26)17(30)19-29-14-8-3-4-10-16(14)32-19;1-17-14(16)18-8-4-5-9(15)12(20)13-19-10-6-2-3-7-11(10)21-13;9-7(13)5-3-1-2-4-6(5)8(10,11)12/h2-5,7-9,11,16H,6,10,12H2,1H3,(H,29,32)(H3,26,27,28);1-4,6-8,10,15H,5,9,11H2,(H,28,31)(H4,25,26,27);2-3,6-7,9H,4-5,8,15H2,1H3,(H3,16,17,18);1-4H/t16-;15-;9-;/m000./s1
InChIKeyBMKKUEZFLALICR-HEUKMXELSA-N
XLogP11.17
TPSA356.39 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001454.97
LogP ≤ 511.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride (CID 157394570) is 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride is C/N=C(\N)NCCC[C@H](N)C(=O)c1nc2ccccc2s1.C/N=C(\N)NCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1.NC(N)=NCCC[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1nc2ccccc2s1.O=C(Cl)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride?
The InChIKey is BMKKUEZFLALICR-HEUKMXELSA-N. The full InChI is InChI=1S/C22H22F3N5O2S.C21H20F3N5O2S.C14H19N5OS.C8H4ClF3O/c1-27-21(26)28-12-6-10-16(18(31)20-30-15-9-4-5-11-17(15)33-20)29-19(32)13-7-2-3-8-14(13)22(23,24)25;22-21(23,24)13-7-2-1-6-12(13)18(31)28-15(9-5-11-27-20(25)26)17(30)19-29-14-8-3-4-10-16(14)32-19;1-17-14(16)18-8-4-5-9(15)12(20)13-19-10-6-2-3-7-11(10)21-13;9-7(13)5-3-1-2-4-6(5)8(10,11)12/h2-5,7-9,11,16H,6,10,12H2,1H3,(H,29,32)(H3,26,27,28);1-4,6-8,10,15H,5,9,11H2,(H,28,31)(H4,25,26,27);2-3,6-7,9H,4-5,8,15H2,1H3,(H3,16,17,18);1-4H/t16-;15-;9-;/m000./s1.
What are the key properties of 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride?
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride has a molecular weight of 1454.97 g/mol, XLogP of 11.17, 23 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]-2-methylguanidine;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide;2-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 157394570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).