ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate

C34H35N7O3S — CID 66977433

IUPACethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCN(c2ncc(-c3cc(-c4ccccn4)c4sc(N(CC)C(N)=O)nc4c3)cn2)CC1
InChIInChI=1S/C34H35N7O3S/c1-3-41(31(35)43)33-39-28-19-24(18-26(29(28)45-33)27-12-8-9-15-36-27)25-21-37-32(38-22-25)40-16-13-34(14-17-40,30(42)44-4-2)20-23-10-6-5-7-11-23/h5-12,15,18-19,21-22H,3-4,13-14,16-17,20H2,1-2H3,(H2,35,43)
InChIKeyDZKNLTALRZNAFL-UHFFFAOYSA-N
MW621.77 g/mol
LogP6.11
Rot. Bonds9

About ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 66977433) has the molecular formula C34H35N7O3S and a molecular weight of 621.77 g/mol. Its IUPAC name is ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID66977433
Molecular FormulaC34H35N7O3S
Molecular Weight621.77 g/mol
Exact Mass621.25
IUPAC Nameethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCN(c2ncc(-c3cc(-c4ccccn4)c4sc(N(CC)C(N)=O)nc4c3)cn2)CC1
InChIInChI=1S/C34H35N7O3S/c1-3-41(31(35)43)33-39-28-19-24(18-26(29(28)45-33)27-12-8-9-15-36-27)25-21-37-32(38-22-25)40-16-13-34(14-17-40,30(42)44-4-2)20-23-10-6-5-7-11-23/h5-12,15,18-19,21-22H,3-4,13-14,16-17,20H2,1-2H3,(H2,35,43)
InChIKeyDZKNLTALRZNAFL-UHFFFAOYSA-N
XLogP6.11
TPSA127.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.77
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate (CID 66977433) is ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCN(c2ncc(-c3cc(-c4ccccn4)c4sc(N(CC)C(N)=O)nc4c3)cn2)CC1.
What is the InChIKey of ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is DZKNLTALRZNAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3S/c1-3-41(31(35)43)33-39-28-19-24(18-26(29(28)45-33)27-12-8-9-15-36-27)25-21-37-32(38-22-25)40-16-13-34(14-17-40,30(42)44-4-2)20-23-10-6-5-7-11-23/h5-12,15,18-19,21-22H,3-4,13-14,16-17,20H2,1-2H3,(H2,35,43).
What are the key properties of ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 621.77 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-1-[5-[2-[carbamoyl(ethyl)amino]-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 66977433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).