2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
C65H71BrCl3F3N12O6S6 — CID 157468168
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
SMILESCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1ccc(Cl)s1.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2ccc(Cl)s2)C(C)C1.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCNC(C)C1.Clc1ccc(CBr)s1
InChIInChI=1S/C22H24ClFN4O2S2.C21H22ClFN4O2S2.C17H21FN4O2S.C5H4BrClS/c1-14-11-22(20(29)30-2,7-9-28(14)13-15-3-5-18(23)32-15)12-17-16(24)4-6-19(26-17)27-21-25-8-10-31-21;1-13-10-21(19(28)29,6-8-27(13)12-14-2-4-17(22)31-14)11-16-15(23)3-5-18(25-16)26-20-24-7-9-30-20;1-11-9-17(5-6-19-11,15(23)24-2)10-13-12(18)3-4-14(21-13)22-16-20-7-8-25-16;6-3-4-1-2-5(7)8-4/h3-6,8,10,14H,7,9,11-13H2,1-2H3,(H,25,26,27);2-5,7,9,13H,6,8,10-12H2,1H3,(H,28,29)(H,24,25,26);3-4,7-8,11,19H,5-6,9-10H2,1-2H3,(H,20,21,22);1-2H,3H2
InChIKeyBUSIFDYGCLTZSI-UHFFFAOYSA-N
MW1552.02 g/mol
LogP17.15
Rot. Bonds20
About 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 157468168) has the molecular formula C65H71BrCl3F3N12O6S6 and a molecular weight of 1552.02 g/mol. Its IUPAC name is 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.
Molecular Properties
| Compound Name | 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate |
|---|---|
| PubChem CID | 157468168 |
| Molecular Formula | C65H71BrCl3F3N12O6S6 |
| Molecular Weight | 1552.02 g/mol |
| Exact Mass | 1548.21 |
| IUPAC Name | 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate |
| SMILES | CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1ccc(Cl)s1.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2ccc(Cl)s2)C(C)C1.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCNC(C)C1.Clc1ccc(CBr)s1 |
| InChI | InChI=1S/C22H24ClFN4O2S2.C21H22ClFN4O2S2.C17H21FN4O2S.C5H4BrClS/c1-14-11-22(20(29)30-2,7-9-28(14)13-15-3-5-18(23)32-15)12-17-16(24)4-6-19(26-17)27-21-25-8-10-31-21;1-13-10-21(19(28)29,6-8-27(13)12-14-2-4-17(22)31-14)11-16-15(23)3-5-18(25-16)26-20-24-7-9-30-20;1-11-9-17(5-6-19-11,15(23)24-2)10-13-12(18)3-4-14(21-13)22-16-20-7-8-25-16;6-3-4-1-2-5(7)8-4/h3-6,8,10,14H,7,9,11-13H2,1-2H3,(H,25,26,27);2-5,7,9,13H,6,8,10-12H2,1H3,(H,28,29)(H,24,25,26);3-4,7-8,11,19H,5-6,9-10H2,1-2H3,(H,20,21,22);1-2H,3H2 |
| InChIKey | BUSIFDYGCLTZSI-UHFFFAOYSA-N |
| XLogP | 17.15 |
| TPSA | 221.84 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 96 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1552.02 |
| LogP ≤ 5 | 17.15 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The IUPAC name of 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (CID 157468168) is 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The canonical SMILES for 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1ccc(Cl)s1.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2ccc(Cl)s2)C(C)C1.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCNC(C)C1.Clc1ccc(CBr)s1.
What is the InChIKey of 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
The InChIKey is BUSIFDYGCLTZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2S2.C21H22ClFN4O2S2.C17H21FN4O2S.C5H4BrClS/c1-14-11-22(20(29)30-2,7-9-28(14)13-15-3-5-18(23)32-15)12-17-16(24)4-6-19(26-17)27-21-25-8-10-31-21;1-13-10-21(19(28)29,6-8-27(13)12-14-2-4-17(22)31-14)11-16-15(23)3-5-18(25-16)26-20-24-7-9-30-20;1-11-9-17(5-6-19-11,15(23)24-2)10-13-12(18)3-4-14(21-13)22-16-20-7-8-25-16;6-3-4-1-2-5(7)8-4/h3-6,8,10,14H,7,9,11-13H2,1-2H3,(H,25,26,27);2-5,7,9,13H,6,8,10-12H2,1H3,(H,28,29)(H,24,25,26);3-4,7-8,11,19H,5-6,9-10H2,1-2H3,(H,20,21,22);1-2H,3H2.
What are the key properties of 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?
2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 1552.02 g/mol, XLogP of 17.15, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-chlorothiophene;1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(5-chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 157468168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157468168 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.