tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate

C65H88N20O10S4 — CID 158847207

IUPACtert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)CN)CC1.CC(C)(C)OC(=O)N1CCN(c2nnc(Nc3ccc4[nH]ncc4c3)s2)CC1.CC(C)(C)OC(=O)N1CCN(c2nnc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)CC1.CC(C)(C)OC(=O)n1ncc2cc(SC#N)ccc21
InChIInChI=1S/C23H31N7O4S.C18H23N7O2S.C13H13N3O2S.C11H21N3O2S/c1-22(2,3)33-20(31)29-11-9-28(10-12-29)19-27-26-18(35-19)25-16-7-8-17-15(13-16)14-24-30(17)21(32)34-23(4,5)6;1-18(2,3)27-17(26)25-8-6-24(7-9-25)16-23-22-15(28-16)20-13-4-5-14-12(10-13)11-19-21-14;1-13(2,3)18-12(17)16-11-5-4-10(19-8-14)6-9(11)7-15-16;1-11(2,3)16-10(15)14-6-4-13(5-7-14)9(17)8-12/h7-8,13-14H,9-12H2,1-6H3,(H,25,26);4-5,10-11H,6-9H2,1-3H3,(H,19,21)(H,20,22);4-7H,1-3H3;4-8,12H2,1-3H3
InChIKeyIYZDUVHAUJXTOA-UHFFFAOYSA-N
MW1437.82 g/mol
LogP11.90
Rot. Bonds8

About tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate

tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate (PubChem CID 158847207) has the molecular formula C65H88N20O10S4 and a molecular weight of 1437.82 g/mol. Its IUPAC name is tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate
PubChem CID158847207
Molecular FormulaC65H88N20O10S4
Molecular Weight1437.82 g/mol
Exact Mass1436.59
IUPAC Nametert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)CN)CC1.CC(C)(C)OC(=O)N1CCN(c2nnc(Nc3ccc4[nH]ncc4c3)s2)CC1.CC(C)(C)OC(=O)N1CCN(c2nnc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)CC1.CC(C)(C)OC(=O)n1ncc2cc(SC#N)ccc21
InChIInChI=1S/C23H31N7O4S.C18H23N7O2S.C13H13N3O2S.C11H21N3O2S/c1-22(2,3)33-20(31)29-11-9-28(10-12-29)19-27-26-18(35-19)25-16-7-8-17-15(13-16)14-24-30(17)21(32)34-23(4,5)6;1-18(2,3)27-17(26)25-8-6-24(7-9-25)16-23-22-15(28-16)20-13-4-5-14-12(10-13)11-19-21-14;1-13(2,3)18-12(17)16-11-5-4-10(19-8-14)6-9(11)7-15-16;1-11(2,3)16-10(15)14-6-4-13(5-7-14)9(17)8-12/h7-8,13-14H,9-12H2,1-6H3,(H,25,26);4-5,10-11H,6-9H2,1-3H3,(H,19,21)(H,20,22);4-7H,1-3H3;4-8,12H2,1-3H3
InChIKeyIYZDUVHAUJXTOA-UHFFFAOYSA-N
XLogP11.90
TPSA340.69 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds8
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001437.82
LogP ≤ 511.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-indazol-5-yl)-5-[3-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-amine
CID 157244763
3-amino-N-[4-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrrolidine-1-carboxamide;tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
CID 157429804
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[5-[[2-(propan-2-ylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]-2-(propan-2-ylamino)acetamide
CID 158436745
tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-indazol-5-yl)-5-piperazin-1-yl-1,3,4-thiadiazol-2-amine
CID 159959777
tert-butyl 5-[[5-[5-[[2-(dimethylamino)acetyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;2-(dimethylamino)-N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]acetamide
CID 160753230
tert-butyl 5-[[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;N-(1H-indazol-5-yl)-5-piperazin-2-yl-1,3,4-thiadiazol-2-amine
CID 161945959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate (CID 158847207) is tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=S)CN)CC1.CC(C)(C)OC(=O)N1CCN(c2nnc(Nc3ccc4[nH]ncc4c3)s2)CC1.CC(C)(C)OC(=O)N1CCN(c2nnc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)CC1.CC(C)(C)OC(=O)n1ncc2cc(SC#N)ccc21.
What is the InChIKey of tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate?
The InChIKey is IYZDUVHAUJXTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4S.C18H23N7O2S.C13H13N3O2S.C11H21N3O2S/c1-22(2,3)33-20(31)29-11-9-28(10-12-29)19-27-26-18(35-19)25-16-7-8-17-15(13-16)14-24-30(17)21(32)34-23(4,5)6;1-18(2,3)27-17(26)25-8-6-24(7-9-25)16-23-22-15(28-16)20-13-4-5-14-12(10-13)11-19-21-14;1-13(2,3)18-12(17)16-11-5-4-10(19-8-14)6-9(11)7-15-16;1-11(2,3)16-10(15)14-6-4-13(5-7-14)9(17)8-12/h7-8,13-14H,9-12H2,1-6H3,(H,25,26);4-5,10-11H,6-9H2,1-3H3,(H,19,21)(H,20,22);4-7H,1-3H3;4-8,12H2,1-3H3.
What are the key properties of tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate?
tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate has a molecular weight of 1437.82 g/mol, XLogP of 11.90, 8 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-aminoethanethioyl)piperazine-1-carboxylate;tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate;tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate;tert-butyl 5-thiocyanatoindazole-1-carboxylate is sourced from PubChem (CID 158847207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).