tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate

C38H56N8O8S — CID 160593175

IUPACtert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(NC(=S)NCC2CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1.COc1ccc2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1
InChIInChI=1S/C19H28N4O5S.C19H28N4O3/c1-19(2,3)28-18(24)22-9-7-13(8-10-22)12-20-17(29)21-15-6-5-14(27-4)11-16(15)23(25)26;1-19(2,3)26-18(24)23-9-7-13(8-10-23)12-20-17-21-15-6-5-14(25-4)11-16(15)22-17/h5-6,11,13H,7-10,12H2,1-4H3,(H2,20,21,29);5-6,11,13H,7-10,12H2,1-4H3,(H2,20,21,22)
InChIKeyRDHFVAQJTLDYLU-UHFFFAOYSA-N
MW784.98 g/mol
LogP7.17
Rot. Bonds9

About tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate (PubChem CID 160593175) has the molecular formula C38H56N8O8S and a molecular weight of 784.98 g/mol. Its IUPAC name is tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate
PubChem CID160593175
Molecular FormulaC38H56N8O8S
Molecular Weight784.98 g/mol
Exact Mass784.39
IUPAC Nametert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(NC(=S)NCC2CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1.COc1ccc2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1
InChIInChI=1S/C19H28N4O5S.C19H28N4O3/c1-19(2,3)28-18(24)22-9-7-13(8-10-22)12-20-17(29)21-15-6-5-14(27-4)11-16(15)23(25)26;1-19(2,3)26-18(24)23-9-7-13(8-10-23)12-20-17-21-15-6-5-14(25-4)11-16(15)22-17/h5-6,11,13H,7-10,12H2,1-4H3,(H2,20,21,29);5-6,11,13H,7-10,12H2,1-4H3,(H2,20,21,22)
InChIKeyRDHFVAQJTLDYLU-UHFFFAOYSA-N
XLogP7.17
TPSA185.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.98
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171204
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
tert-butyl 4-[3-[(6-nitro-1H-benzimidazol-2-yl)oxy]propyl]piperidine-1-carboxylate
CID 71630032
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
1-acetyl-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
CID 108804459
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide
CID 19189245
1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
CID 2797798
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate (CID 160593175) is tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate is COc1ccc(NC(=S)NCC2CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1.COc1ccc2nc(NCC3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1.
What is the InChIKey of tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate?
The InChIKey is RDHFVAQJTLDYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S.C19H28N4O3/c1-19(2,3)28-18(24)22-9-7-13(8-10-22)12-20-17(29)21-15-6-5-14(27-4)11-16(15)23(25)26;1-19(2,3)26-18(24)23-9-7-13(8-10-23)12-20-17-21-15-6-5-14(25-4)11-16(15)22-17/h5-6,11,13H,7-10,12H2,1-4H3,(H2,20,21,29);5-6,11,13H,7-10,12H2,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate has a molecular weight of 784.98 g/mol, XLogP of 7.17, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(6-methoxy-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(4-methoxy-2-nitrophenyl)carbamothioylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 160593175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).