1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide)

C60H78N10O12S2 — CID 167661547

IUPAC1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide)
SMILESCCOC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1ccc(C)cc1.Cc1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.NNc1nc2ccccc2[nH]1.O=S=O.O=S=O
InChIInChI=1S/C29H35N5O3.C24H35NO5.C7H8N4.2O2S/c1-19-9-12-21(13-10-19)25-22(14-11-20-15-17-33(18-16-20)28(36)37-29(2,3)4)26(35)34(32-25)27-30-23-7-5-6-8-24(23)31-27;1-6-29-22(27)20(21(26)19-10-7-17(2)8-11-19)12-9-18-13-15-25(16-14-18)23(28)30-24(3,4)5;8-11-7-9-5-3-1-2-4-6(5)10-7;2*1-3-2/h5-10,12-13,20,32H,11,14-18H2,1-4H3,(H,30,31);7-8,10-11,18,20H,6,9,12-16H2,1-5H3;1-4H,8H2,(H2,9,10,11);;
InChIKeyTWWCPPLELDTACM-UHFFFAOYSA-N
MW1195.48 g/mol
LogP9.89
Rot. Bonds13

About 1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide)

1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide) (PubChem CID 167661547) has the molecular formula C60H78N10O12S2 and a molecular weight of 1195.48 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide).

Molecular Properties

Compound Name1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide)
PubChem CID167661547
Molecular FormulaC60H78N10O12S2
Molecular Weight1195.48 g/mol
Exact Mass1194.52
IUPAC Name1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide)
SMILESCCOC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1ccc(C)cc1.Cc1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.NNc1nc2ccccc2[nH]1.O=S=O.O=S=O
InChIInChI=1S/C29H35N5O3.C24H35NO5.C7H8N4.2O2S/c1-19-9-12-21(13-10-19)25-22(14-11-20-15-17-33(18-16-20)28(36)37-29(2,3)4)26(35)34(32-25)27-30-23-7-5-6-8-24(23)31-27;1-6-29-22(27)20(21(26)19-10-7-17(2)8-11-19)12-9-18-13-15-25(16-14-18)23(28)30-24(3,4)5;8-11-7-9-5-3-1-2-4-6(5)10-7;2*1-3-2/h5-10,12-13,20,32H,11,14-18H2,1-4H3,(H,30,31);7-8,10-11,18,20H,6,9,12-16H2,1-5H3;1-4H,8H2,(H2,9,10,11);;
InChIKeyTWWCPPLELDTACM-UHFFFAOYSA-N
XLogP9.89
TPSA303.93 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.48
LogP ≤ 59.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide)?
The IUPAC name of 1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide) (CID 167661547) is 1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide).
What is the SMILES notation for 1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide)?
The canonical SMILES for 1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide) is CCOC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1ccc(C)cc1.Cc1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.NNc1nc2ccccc2[nH]1.O=S=O.O=S=O.
What is the InChIKey of 1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide)?
The InChIKey is TWWCPPLELDTACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3.C24H35NO5.C7H8N4.2O2S/c1-19-9-12-21(13-10-19)25-22(14-11-20-15-17-33(18-16-20)28(36)37-29(2,3)4)26(35)34(32-25)27-30-23-7-5-6-8-24(23)31-27;1-6-29-22(27)20(21(26)19-10-7-17(2)8-11-19)12-9-18-13-15-25(16-14-18)23(28)30-24(3,4)5;8-11-7-9-5-3-1-2-4-6(5)10-7;2*1-3-2/h5-10,12-13,20,32H,11,14-18H2,1-4H3,(H,30,31);7-8,10-11,18,20H,6,9,12-16H2,1-5H3;1-4H,8H2,(H2,9,10,11);;.
What are the key properties of 1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide)?
1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide) has a molecular weight of 1195.48 g/mol, XLogP of 9.89, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylhydrazine;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[3-ethoxycarbonyl-4-(4-methylphenyl)-4-oxobutyl]piperidine-1-carboxylate;bis(sulfur dioxide) is sourced from PubChem (CID 167661547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).