N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate

C48H57Cl3N14O6S2 — CID 157441065

About N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate

N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate (PubChem CID 157441065) has the molecular formula C48H57Cl3N14O6S2 and a molecular weight of 1096.57 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate
• PubChem CID: 157441065
• Molecular Formula: C48H57Cl3N14O6S2
• Molecular Weight: 1096.57 g/mol
• Exact Mass: 1094.31
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate
• SMILES: CCOC(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.CCOC(=O)CN1CCNCC1.Cc1nc(Cl)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
• InChI: InChI=1S/C24H28ClN7O3S.C16H13Cl2N5OS.C8H16N2O2/c1-4-35-21(33)14-31-8-10-32(11-9-31)20-12-19(27-16(3)28-20)29-24-26-13-18(36-24)23(34)30-22-15(2)6-5-7-17(22)25;1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13;1-2-12-8(11)7-10-5-3-9-4-6-10/h5-7,12-13H,4,8-11,14H2,1-3H3,(H,30,34)(H,26,27,28,29);3-7H,1-2H3,(H,23,24)(H,19,20,21,22);9H,2-7H2,1H3
• InChIKey: BRRGXGLRJJWWDO-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 233.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.57
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate (CID 157441065) is N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate is CCOC(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.CCOC(=O)CN1CCNCC1.Cc1nc(Cl)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate?

The InChIKey is BRRGXGLRJJWWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O3S.C16H13Cl2N5OS.C8H16N2O2/c1-4-35-21(33)14-31-8-10-32(11-9-31)20-12-19(27-16(3)28-20)29-24-26-13-18(36-24)23(34)30-22-15(2)6-5-7-17(22)25;1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13;1-2-12-8(11)7-10-5-3-9-4-6-10/h5-7,12-13H,4,8-11,14H2,1-3H3,(H,30,34)(H,26,27,28,29);3-7H,1-2H3,(H,23,24)(H,19,20,21,22);9H,2-7H2,1H3.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate?

N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate has a molecular weight of 1096.57 g/mol, XLogP of 8.19, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate;ethyl 2-piperazin-1-ylacetate is sourced from PubChem (CID 157441065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).