tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide

C56H68N12O8S2 — CID 158067553

IUPACtert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)C5CCN(C(=O)OC(C)(C)C)CC5)cc4[nH]3)cc2)CC1.O=C(Nc1ccc(-c2nc3ccc(NC(=O)C4CSCN4)cc3[nH]2)cc1)C1CSCN1
InChIInChI=1S/C35H46N6O6.C21H22N6O2S2/c1-34(2,3)46-32(44)40-17-13-23(14-18-40)30(42)36-25-9-7-22(8-10-25)29-38-27-12-11-26(21-28(27)39-29)37-31(43)24-15-19-41(20-16-24)33(45)47-35(4,5)6;28-20(17-8-30-10-22-17)24-13-3-1-12(2-4-13)19-26-15-6-5-14(7-16(15)27-19)25-21(29)18-9-31-11-23-18/h7-12,21,23-24H,13-20H2,1-6H3,(H,36,42)(H,37,43)(H,38,39);1-7,17-18,22-23H,8-11H2,(H,24,28)(H,25,29)(H,26,27)
InChIKeyFLKNXGXQZUGWQG-UHFFFAOYSA-N
MW1101.37 g/mol
LogP8.83
Rot. Bonds10

About tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide

tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 158067553) has the molecular formula C56H68N12O8S2 and a molecular weight of 1101.37 g/mol. Its IUPAC name is tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide
PubChem CID158067553
Molecular FormulaC56H68N12O8S2
Molecular Weight1101.37 g/mol
Exact Mass1100.47
IUPAC Nametert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)C5CCN(C(=O)OC(C)(C)C)CC5)cc4[nH]3)cc2)CC1.O=C(Nc1ccc(-c2nc3ccc(NC(=O)C4CSCN4)cc3[nH]2)cc1)C1CSCN1
InChIInChI=1S/C35H46N6O6.C21H22N6O2S2/c1-34(2,3)46-32(44)40-17-13-23(14-18-40)30(42)36-25-9-7-22(8-10-25)29-38-27-12-11-26(21-28(27)39-29)37-31(43)24-15-19-41(20-16-24)33(45)47-35(4,5)6;28-20(17-8-30-10-22-17)24-13-3-1-12(2-4-13)19-26-15-6-5-14(7-16(15)27-19)25-21(29)18-9-31-11-23-18/h7-12,21,23-24H,13-20H2,1-6H3,(H,36,42)(H,37,43)(H,38,39);1-7,17-18,22-23H,8-11H2,(H,24,28)(H,25,29)(H,26,27)
InChIKeyFLKNXGXQZUGWQG-UHFFFAOYSA-N
XLogP8.83
TPSA256.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001101.37
LogP ≤ 58.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide (CID 158067553) is tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)C5CCN(C(=O)OC(C)(C)C)CC5)cc4[nH]3)cc2)CC1.O=C(Nc1ccc(-c2nc3ccc(NC(=O)C4CSCN4)cc3[nH]2)cc1)C1CSCN1.
What is the InChIKey of tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is FLKNXGXQZUGWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O6.C21H22N6O2S2/c1-34(2,3)46-32(44)40-17-13-23(14-18-40)30(42)36-25-9-7-22(8-10-25)29-38-27-12-11-26(21-28(27)39-29)37-31(43)24-15-19-41(20-16-24)33(45)47-35(4,5)6;28-20(17-8-30-10-22-17)24-13-3-1-12(2-4-13)19-26-15-6-5-14(7-16(15)27-19)25-21(29)18-9-31-11-23-18/h7-12,21,23-24H,13-20H2,1-6H3,(H,36,42)(H,37,43)(H,38,39);1-7,17-18,22-23H,8-11H2,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide?
tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 1101.37 g/mol, XLogP of 8.83, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]piperidine-1-carboxylate;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 158067553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).