tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate

C36H40ClN5O5S — CID 70911084

IUPACtert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate
SMILESCc1ccc(C2C=Cc3c(ncn3-c3cc(OC(C)c4cccc(OC5CCN(C(=O)OC(C)(C)C)CC5)c4Cl)c(C(N)=O)s3)C2)cn1
InChIInChI=1S/C36H40ClN5O5S/c1-21-9-10-24(19-39-21)23-11-12-28-27(17-23)40-20-42(28)31-18-30(33(48-31)34(38)43)45-22(2)26-7-6-8-29(32(26)37)46-25-13-15-41(16-14-25)35(44)47-36(3,4)5/h6-12,18-20,22-23,25H,13-17H2,1-5H3,(H2,38,43)
InChIKeyNXDPMESCTUKOSC-UHFFFAOYSA-N
MW690.27 g/mol
LogP7.66
Rot. Bonds8

About tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate (PubChem CID 70911084) has the molecular formula C36H40ClN5O5S and a molecular weight of 690.27 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate
PubChem CID70911084
Molecular FormulaC36H40ClN5O5S
Molecular Weight690.27 g/mol
Exact Mass689.24
IUPAC Nametert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate
SMILESCc1ccc(C2C=Cc3c(ncn3-c3cc(OC(C)c4cccc(OC5CCN(C(=O)OC(C)(C)C)CC5)c4Cl)c(C(N)=O)s3)C2)cn1
InChIInChI=1S/C36H40ClN5O5S/c1-21-9-10-24(19-39-21)23-11-12-28-27(17-23)40-20-42(28)31-18-30(33(48-31)34(38)43)45-22(2)26-7-6-8-29(32(26)37)46-25-13-15-41(16-14-25)35(44)47-36(3,4)5/h6-12,18-20,22-23,25H,13-17H2,1-5H3,(H2,38,43)
InChIKeyNXDPMESCTUKOSC-UHFFFAOYSA-N
XLogP7.66
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.27
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate (CID 70911084) is tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate is Cc1ccc(C2C=Cc3c(ncn3-c3cc(OC(C)c4cccc(OC5CCN(C(=O)OC(C)(C)C)CC5)c4Cl)c(C(N)=O)s3)C2)cn1.
What is the InChIKey of tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate?
The InChIKey is NXDPMESCTUKOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN5O5S/c1-21-9-10-24(19-39-21)23-11-12-28-27(17-23)40-20-42(28)31-18-30(33(48-31)34(38)43)45-22(2)26-7-6-8-29(32(26)37)46-25-13-15-41(16-14-25)35(44)47-36(3,4)5/h6-12,18-20,22-23,25H,13-17H2,1-5H3,(H2,38,43).
What are the key properties of tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate has a molecular weight of 690.27 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-[2-carbamoyl-5-[5-(6-methyl-3-pyridinyl)-4,5-dihydrobenzimidazol-1-yl]thiophen-3-yl]oxyethyl]-2-chlorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 70911084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).