tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate

C28H30ClN7O5 — CID 59349487

IUPACtert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)c3nc[nH]c3C(=O)Nc3nc4ccccc4[nH]3)c(Cl)c2)CC1
InChIInChI=1S/C28H30ClN7O5/c1-28(2,3)41-27(39)36-12-10-16(11-13-36)40-17-8-9-19(18(29)14-17)32-24(37)22-23(31-15-30-22)25(38)35-26-33-20-6-4-5-7-21(20)34-26/h4-9,14-16H,10-13H2,1-3H3,(H,30,31)(H,32,37)(H2,33,34,35,38)
InChIKeyUOPIFDBUFHBGMX-UHFFFAOYSA-N
MW580.05 g/mol
LogP5.22
Rot. Bonds6

About tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate (PubChem CID 59349487) has the molecular formula C28H30ClN7O5 and a molecular weight of 580.05 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate
PubChem CID59349487
Molecular FormulaC28H30ClN7O5
Molecular Weight580.05 g/mol
Exact Mass579.20
IUPAC Nametert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)c3nc[nH]c3C(=O)Nc3nc4ccccc4[nH]3)c(Cl)c2)CC1
InChIInChI=1S/C28H30ClN7O5/c1-28(2,3)41-27(39)36-12-10-16(11-13-36)40-17-8-9-19(18(29)14-17)32-24(37)22-23(31-15-30-22)25(38)35-26-33-20-6-4-5-7-21(20)34-26/h4-9,14-16H,10-13H2,1-3H3,(H,30,31)(H,32,37)(H2,33,34,35,38)
InChIKeyUOPIFDBUFHBGMX-UHFFFAOYSA-N
XLogP5.22
TPSA154.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.05
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[4-[[4-[2-(1H-benzimidazol-2-yl)acetyl]-1H-imidazole-5-carbonyl]amino]-3-methylphenoxy]azetidine-1-carboxylate
CID 59349438
4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 59349520
4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid
CID 66623561
5-N-(1H-benzimidazol-2-yl)-4-N-[2-(trifluoromethyl)phenyl]-1H-imidazole-4,5-dicarboxamide
CID 24984741
tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate
CID 59349400
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
4-N-(2,4-dimethylphenyl)-5-N-(6-methoxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 24984419
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39966598
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 42628363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate (CID 59349487) is tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)c3nc[nH]c3C(=O)Nc3nc4ccccc4[nH]3)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate?
The InChIKey is UOPIFDBUFHBGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O5/c1-28(2,3)41-27(39)36-12-10-16(11-13-36)40-17-8-9-19(18(29)14-17)32-24(37)22-23(31-15-30-22)25(38)35-26-33-20-6-4-5-7-21(20)34-26/h4-9,14-16H,10-13H2,1-3H3,(H,30,31)(H,32,37)(H2,33,34,35,38).
What are the key properties of tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate has a molecular weight of 580.05 g/mol, XLogP of 5.22, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 59349487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).