ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate

C27H34ClN7O3S2 — CID 129016277

About ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate

ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate (PubChem CID 129016277) has the molecular formula C27H34ClN7O3S2 and a molecular weight of 604.20 g/mol. Its IUPAC name is ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate
• PubChem CID: 129016277
• Molecular Formula: C27H34ClN7O3S2
• Molecular Weight: 604.20 g/mol
• Exact Mass: 603.19
• IUPAC Name: ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(CN4CCC[C@H]4C)s3)cn2)[C@H](C)C1
• InChI: InChI=1S/C27H34ClN7O3S2/c1-4-38-24(36)15-33-8-9-35(18(3)13-33)23-12-29-20(11-30-23)26(37)32-27-31-25(21-10-19(28)16-39-21)22(40-27)14-34-7-5-6-17(34)2/h10-12,16-18H,4-9,13-15H2,1-3H3,(H,31,32,37)/t17-,18-/m1/s1
• InChIKey: QHOVHVORUYODJN-QZTJIDSGSA-N
• XLogP: 4.63
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.20
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate (CID 129016277) is ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(CN4CCC[C@H]4C)s3)cn2)[C@H](C)C1.

What is the InChIKey of ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?

The InChIKey is QHOVHVORUYODJN-QZTJIDSGSA-N. The full InChI is InChI=1S/C27H34ClN7O3S2/c1-4-38-24(36)15-33-8-9-35(18(3)13-33)23-12-29-20(11-30-23)26(37)32-27-31-25(21-10-19(28)16-39-21)22(40-27)14-34-7-5-6-17(34)2/h10-12,16-18H,4-9,13-15H2,1-3H3,(H,31,32,37)/t17-,18-/m1/s1.

What are the key properties of ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate?

ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate has a molecular weight of 604.20 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate is sourced from PubChem (CID 129016277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).