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

C36H46N14O4S2 — CID 159959777

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2nnc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)CC1.c1cc2[nH]ncc2cc1Nc1nnc(N2CCNCC2)s1
InChIInChI=1S/C23H31N7O4S.C13H15N7S/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;1-2-11-9(8-15-17-11)7-10(1)16-12-18-19-13(21-12)20-5-3-14-4-6-20/h7-8,13-14H,9-12H2,1-6H3,(H,25,26);1-2,7-8,14H,3-6H2,(H,15,17)(H,16,18)
InChIKeyODEJAQWPILNZQU-UHFFFAOYSA-N
MW802.99 g/mol
LogP6.04
Rot. Bonds6

About 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

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 (PubChem CID 159959777) has the molecular formula C36H46N14O4S2 and a molecular weight of 802.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159959777
Molecular FormulaC36H46N14O4S2
Molecular Weight802.99 g/mol
Exact Mass802.33
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2nnc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)CC1.c1cc2[nH]ncc2cc1Nc1nnc(N2CCNCC2)s1
InChIInChI=1S/C23H31N7O4S.C13H15N7S/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;1-2-11-9(8-15-17-11)7-10(1)16-12-18-19-13(21-12)20-5-3-14-4-6-20/h7-8,13-14H,9-12H2,1-6H3,(H,25,26);1-2,7-8,14H,3-6H2,(H,15,17)(H,16,18)
InChIKeyODEJAQWPILNZQU-UHFFFAOYSA-N
XLogP6.04
TPSA196.47 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.99
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

tert-butyl 5-[[5-[5-(methanesulfonamido)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[5-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]-3-pyridinyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 160165419
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
CID 122507440
Tert-butyl 5-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
CID 122507512
5-[[5-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylic acid
CID 122507513
5-[(2-Methylpropan-2-yl)oxycarbonyl-[5-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylic acid
CID 122507525
tert-butyl 4-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
CID 122507528
Tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
CID 122507574
Tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
CID 122507598
Ditert-butyl 2-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-5-yl]amino]-1,3,4-thiadiazol-2-yl]piperazine-1,4-dicarboxylate
CID 122507599
Tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-[4-[(3-methylpyrrolidine-1-carbonyl)amino]phenyl]-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
CID 122507614
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 122522558
Tert-butyl 5-[(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)amino]indazole-1-carboxylate
CID 122522699

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2nnc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)CC1.c1cc2[nH]ncc2cc1Nc1nnc(N2CCNCC2)s1.
What is the InChIKey of 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?
The InChIKey is ODEJAQWPILNZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4S.C13H15N7S/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;1-2-11-9(8-15-17-11)7-10(1)16-12-18-19-13(21-12)20-5-3-14-4-6-20/h7-8,13-14H,9-12H2,1-6H3,(H,25,26);1-2,7-8,14H,3-6H2,(H,15,17)(H,16,18).
What are the key properties of 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?
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 has a molecular weight of 802.99 g/mol, XLogP of 6.04, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159959777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).