N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide

C64H79Br5Cl6F3N19O10S6Sn — CID 159809543

About N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide

N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide (PubChem CID 159809543) has the molecular formula C64H79Br5Cl6F3N19O10S6Sn and a molecular weight of 2254.80 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide
• PubChem CID: 159809543
• Molecular Formula: C64H79Br5Cl6F3N19O10S6Sn
• Molecular Weight: 2254.80 g/mol
• Exact Mass: 2246.76
• IUPAC Name: N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide
• SMILES: BrCc1nnc(Br)s1.CC(C)(C)OC(=O)NCc1nnc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1.CC(C)(C)OC(=O)NCc1nnc(Br)s1.C[Sn](C)(C)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1.Cc1nnc(Br)s1.NCc1nnc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1.NCc1nnc(Br)s1
• InChI: InChI=1S/C19H23Cl2FN4O4S.C14H15Cl2FN4O2S.C11H11Cl2FNO2.C8H12BrN3O2S.C3H2Br2N2S.C3H4BrN3S.C3H3BrN2S.3CH3.Sn/c1-19(2,3)30-18(29)23-9-13-25-26-17(31-13)11-6-4-10(5-7-11)14(27)12(8-22)24-16(28)15(20)21;15-12(16)13(23)19-9(5-17)11(22)7-1-3-8(4-2-7)14-21-20-10(6-18)24-14;12-10(13)11(17)15-8(6-14)9(16)7-4-2-1-3-5-7;1-8(2,3)14-7(13)10-4-5-11-12-6(9)15-5;4-1-2-6-7-3(5)8-2;4-3-7-6-2(1-5)8-3;1-2-5-6-3(4)7-2;;;;/h4-7,12,14-15,27H,8-9H2,1-3H3,(H,23,29)(H,24,28);1-4,9,11-12,22H,5-6,18H2,(H,19,23);2-5,8-10,16H,6H2,(H,15,17);4H2,1-3H3,(H,10,13);1H2;1,5H2;1H3;3*1H3;/t12-,14-;9-,11-;8-,9-;;;;;;;;/m111......../s1
• InChIKey: NKVPURMLQMVBEC-MMPIDDENSA-N
• XLogP: 14.89
• TPSA: 431.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.80
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide?

The IUPAC name of N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide (CID 159809543) is N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide.

What is the SMILES notation for N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide?

The canonical SMILES for N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide is BrCc1nnc(Br)s1.CC(C)(C)OC(=O)NCc1nnc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1.CC(C)(C)OC(=O)NCc1nnc(Br)s1.C[Sn](C)(C)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1.Cc1nnc(Br)s1.NCc1nnc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc2)s1.NCc1nnc(Br)s1.

What is the InChIKey of N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide?

The InChIKey is NKVPURMLQMVBEC-MMPIDDENSA-N. The full InChI is InChI=1S/C19H23Cl2FN4O4S.C14H15Cl2FN4O2S.C11H11Cl2FNO2.C8H12BrN3O2S.C3H2Br2N2S.C3H4BrN3S.C3H3BrN2S.3CH3.Sn/c1-19(2,3)30-18(29)23-9-13-25-26-17(31-13)11-6-4-10(5-7-11)14(27)12(8-22)24-16(28)15(20)21;15-12(16)13(23)19-9(5-17)11(22)7-1-3-8(4-2-7)14-21-20-10(6-18)24-14;12-10(13)11(17)15-8(6-14)9(16)7-4-2-1-3-5-7;1-8(2,3)14-7(13)10-4-5-11-12-6(9)15-5;4-1-2-6-7-3(5)8-2;4-3-7-6-2(1-5)8-3;1-2-5-6-3(4)7-2;;;;/h4-7,12,14-15,27H,8-9H2,1-3H3,(H,23,29)(H,24,28);1-4,9,11-12,22H,5-6,18H2,(H,19,23);2-5,8-10,16H,6H2,(H,15,17);4H2,1-3H3,(H,10,13);1H2;1,5H2;1H3;3*1H3;/t12-,14-;9-,11-;8-,9-;;;;;;;;/m111......../s1.

What are the key properties of N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide?

N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide has a molecular weight of 2254.80 g/mol, XLogP of 14.89, 25 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide;2-bromo-5-(bromomethyl)-1,3,4-thiadiazole;2-bromo-5-methyl-1,3,4-thiadiazole;(5-bromo-1,3,4-thiadiazol-2-yl)methanamine;tert-butyl N-[(5-bromo-1,3,4-thiadiazol-2-yl)methyl]carbamate;tert-butyl N-[[5-[4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]-1,3,4-thiadiazol-2-yl]methyl]carbamate;2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-trimethylstannylphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 159809543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).