ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

C23H23Cl2N5O4S — CID 118630458

IUPACethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)c(OC)c(Cl)c4)cs3)cn2)CC1
InChIInChI=1S/C23H23Cl2N5O4S/c1-3-34-22(32)13-4-6-30(7-5-13)19-11-26-17(10-27-19)21(31)29-23-28-18(12-35-23)14-8-15(24)20(33-2)16(25)9-14/h8-13H,3-7H2,1-2H3,(H,28,29,31)
InChIKeyPIHHFWVGPNDGOY-UHFFFAOYSA-N
MW536.44 g/mol
LogP4.95
Rot. Bonds7

About ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118630458) has the molecular formula C23H23Cl2N5O4S and a molecular weight of 536.44 g/mol. Its IUPAC name is ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID118630458
Molecular FormulaC23H23Cl2N5O4S
Molecular Weight536.44 g/mol
Exact Mass535.08
IUPAC Nameethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)c(OC)c(Cl)c4)cs3)cn2)CC1
InChIInChI=1S/C23H23Cl2N5O4S/c1-3-34-22(32)13-4-6-30(7-5-13)19-11-26-17(10-27-19)21(31)29-23-28-18(12-35-23)14-8-15(24)20(33-2)16(25)9-14/h8-13H,3-7H2,1-2H3,(H,28,29,31)
InChIKeyPIHHFWVGPNDGOY-UHFFFAOYSA-N
XLogP4.95
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118630458) is ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)c(OC)c(Cl)c4)cs3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is PIHHFWVGPNDGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4S/c1-3-34-22(32)13-4-6-30(7-5-13)19-11-26-17(10-27-19)21(31)29-23-28-18(12-35-23)14-8-15(24)20(33-2)16(25)9-14/h8-13H,3-7H2,1-2H3,(H,28,29,31).
What are the key properties of ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 536.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118630458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).