tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid

C40H39N13O7S3 — CID 159113909

IUPACtert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCn1cnc2c(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)cccc21.Cn1cnc2c(C(=O)NNC(=S)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)cccc21.O=S(=O)(O)O
InChIInChI=1S/C22H23N7O3S.C18H14N6S.H2O4S/c1-22(2,3)32-21(31)29-16-9-8-14(10-13(16)11-24-29)25-20(33)27-26-19(30)15-6-5-7-17-18(15)23-12-28(17)4;1-24-10-20-16-14(3-2-4-15(16)24)17-22-23-18(25-17)21-13-6-5-11-8-19-9-12(11)7-13;1-5(2,3)4/h5-12H,1-4H3,(H,26,30)(H2,25,27,33);2-7,9-10H,8H2,1H3,(H,21,23);(H2,1,2,3,4)
InChIKeyOZSUXRDXQXFAPX-UHFFFAOYSA-N
MW910.04 g/mol
LogP6.45
Rot. Bonds5

About tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid

tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid (PubChem CID 159113909) has the molecular formula C40H39N13O7S3 and a molecular weight of 910.04 g/mol. Its IUPAC name is tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid.

Molecular Properties

Compound Nametert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
PubChem CID159113909
Molecular FormulaC40H39N13O7S3
Molecular Weight910.04 g/mol
Exact Mass909.23
IUPAC Nametert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCn1cnc2c(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)cccc21.Cn1cnc2c(C(=O)NNC(=S)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)cccc21.O=S(=O)(O)O
InChIInChI=1S/C22H23N7O3S.C18H14N6S.H2O4S/c1-22(2,3)32-21(31)29-16-9-8-14(10-13(16)11-24-29)25-20(33)27-26-19(30)15-6-5-7-17-18(15)23-12-28(17)4;1-24-10-20-16-14(3-2-4-15(16)24)17-22-23-18(25-17)21-13-6-5-11-8-19-9-12(11)7-13;1-5(2,3)4/h5-12H,1-4H3,(H,26,30)(H2,25,27,33);2-7,9-10H,8H2,1H3,(H,21,23);(H2,1,2,3,4)
InChIKeyOZSUXRDXQXFAPX-UHFFFAOYSA-N
XLogP6.45
TPSA257.69 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500910.04
LogP ≤ 56.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate
CID 122522748
tert-butyl 5-[[5-[5-(1H-imidazole-5-carbonylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-1H-imidazole-5-carboxamide
CID 158719675
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 159094715
1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 159191276
Tert-butyl 5-isothiocyanatoindazole-1-carboxylate;tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;1-methylbenzimidazole-4-carbohydrazide
CID 160330040
tert-butyl 5-[[5-[2-(1H-imidazole-5-carbonylamino)-4-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]-1H-imidazole-5-carboxamide
CID 161784744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The IUPAC name of tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid (CID 159113909) is tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid.
What is the SMILES notation for tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The canonical SMILES for tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid is Cn1cnc2c(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)cccc21.Cn1cnc2c(C(=O)NNC(=S)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)cccc21.O=S(=O)(O)O.
What is the InChIKey of tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
The InChIKey is OZSUXRDXQXFAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S.C18H14N6S.H2O4S/c1-22(2,3)32-21(31)29-16-9-8-14(10-13(16)11-24-29)25-20(33)27-26-19(30)15-6-5-7-17-18(15)23-12-28(17)4;1-24-10-20-16-14(3-2-4-15(16)24)17-22-23-18(25-17)21-13-6-5-11-8-19-9-12(11)7-13;1-5(2,3)4/h5-12H,1-4H3,(H,26,30)(H2,25,27,33);2-7,9-10H,8H2,1H3,(H,21,23);(H2,1,2,3,4).
What are the key properties of tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid?
tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid has a molecular weight of 910.04 g/mol, XLogP of 6.45, 5 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid is sourced from PubChem (CID 159113909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).