tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate

C37H39ClN4O6S — CID 68567396

IUPACtert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4ccc(C)nc4)ccc32)cc1O[C@H](C)c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C37H39ClN4O6S/c1-22-10-11-25(20-39-22)24-12-13-29-28(18-24)40-21-42(29)32-19-31(34(49-32)35(43)45-6)46-23(2)27-8-7-9-30(33(27)38)47-26-14-16-41(17-15-26)36(44)48-37(3,4)5/h7-13,18-21,23,26H,14-17H2,1-6H3/t23-/m1/s1
InChIKeyFEDQZWZALYQSSL-HSZRJFAPSA-N
MW703.26 g/mol
LogP8.82
Rot. Bonds8

About tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate (PubChem CID 68567396) has the molecular formula C37H39ClN4O6S and a molecular weight of 703.26 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate
PubChem CID68567396
Molecular FormulaC37H39ClN4O6S
Molecular Weight703.26 g/mol
Exact Mass702.23
IUPAC Nametert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4ccc(C)nc4)ccc32)cc1O[C@H](C)c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C37H39ClN4O6S/c1-22-10-11-25(20-39-22)24-12-13-29-28(18-24)40-21-42(29)32-19-31(34(49-32)35(43)45-6)46-23(2)27-8-7-9-30(33(27)38)47-26-14-16-41(17-15-26)36(44)48-37(3,4)5/h7-13,18-21,23,26H,14-17H2,1-6H3/t23-/m1/s1
InChIKeyFEDQZWZALYQSSL-HSZRJFAPSA-N
XLogP8.82
TPSA105.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.26
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 87500292
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
tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate
CID 68569507
4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid
CID 68569439
tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate
CID 59821051
tert-butyl 4-[[2-chloro-3-[1-[5-(5,6-dimethoxy-4,5-dihydrobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]piperidine-1-carboxylate
CID 70911158
methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 71147666
methyl 3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 68573668
tert-butyl 4-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]piperidine-1-carboxylate
CID 59821065
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 59821142
methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 59821230
methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 68570161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate (CID 68567396) is tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate is COC(=O)c1sc(-n2cnc3cc(-c4ccc(C)nc4)ccc32)cc1O[C@H](C)c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1Cl.
What is the InChIKey of tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is FEDQZWZALYQSSL-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H39ClN4O6S/c1-22-10-11-25(20-39-22)24-12-13-29-28(18-24)40-21-42(29)32-19-31(34(49-32)35(43)45-6)46-23(2)27-8-7-9-30(33(27)38)47-26-14-16-41(17-15-26)36(44)48-37(3,4)5/h7-13,18-21,23,26H,14-17H2,1-6H3/t23-/m1/s1.
What are the key properties of tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 703.26 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68567396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).