tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

C26H29N7O3S — CID 59222355

IUPACtert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2NC(=O)c2csc(Nc3n[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C26H29N7O3S/c1-26(2,3)36-25(35)33-14-12-32(13-15-33)21-11-7-6-10-19(21)27-23(34)20-16-37-24(28-20)29-22-17-8-4-5-9-18(17)30-31-22/h4-11,16H,12-15H2,1-3H3,(H,27,34)(H2,28,29,30,31)
InChIKeyVORYTAMFYIHKDP-UHFFFAOYSA-N
MW519.63 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 59222355) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID59222355
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC Nametert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2NC(=O)c2csc(Nc3n[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C26H29N7O3S/c1-26(2,3)36-25(35)33-14-12-32(13-15-33)21-11-7-6-10-19(21)27-23(34)20-16-37-24(28-20)29-22-17-8-4-5-9-18(17)30-31-22/h4-11,16H,12-15H2,1-3H3,(H,27,34)(H2,28,29,30,31)
InChIKeyVORYTAMFYIHKDP-UHFFFAOYSA-N
XLogP5.07
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (CID 59222355) is tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2NC(=O)c2csc(Nc3n[nH]c4ccccc34)n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is VORYTAMFYIHKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-26(2,3)36-25(35)33-14-12-32(13-15-33)21-11-7-6-10-19(21)27-23(34)20-16-37-24(28-20)29-22-17-8-4-5-9-18(17)30-31-22/h4-11,16H,12-15H2,1-3H3,(H,27,34)(H2,28,29,30,31).
What are the key properties of tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 519.63 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59222355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).