tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C25H26ClN7O3S — CID 59332275

IUPACtert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(-n3nc(Cl)c4ccccc43)n2)CC1
InChIInChI=1S/C25H26ClN7O3S/c1-25(2,3)36-24(35)32-12-10-31(11-13-32)20-8-9-27-14-17(20)28-22(34)18-15-37-23(29-18)33-19-7-5-4-6-16(19)21(26)30-33/h4-9,14-15H,10-13H2,1-3H3,(H,28,34)
InChIKeyOSHKWGJVPBVEAE-UHFFFAOYSA-N
MW540.05 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 59332275) has the molecular formula C25H26ClN7O3S and a molecular weight of 540.05 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID59332275
Molecular FormulaC25H26ClN7O3S
Molecular Weight540.05 g/mol
Exact Mass539.15
IUPAC Nametert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(-n3nc(Cl)c4ccccc43)n2)CC1
InChIInChI=1S/C25H26ClN7O3S/c1-25(2,3)36-24(35)32-12-10-31(11-13-32)20-8-9-27-14-17(20)28-22(34)18-15-37-23(29-18)33-19-7-5-4-6-16(19)21(26)30-33/h4-9,14-15H,10-13H2,1-3H3,(H,28,34)
InChIKeyOSHKWGJVPBVEAE-UHFFFAOYSA-N
XLogP4.84
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.05
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 59332275) is tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(-n3nc(Cl)c4ccccc43)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is OSHKWGJVPBVEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O3S/c1-25(2,3)36-24(35)32-12-10-31(11-13-32)20-8-9-27-14-17(20)28-22(34)18-15-37-23(29-18)33-19-7-5-4-6-16(19)21(26)30-33/h4-9,14-15H,10-13H2,1-3H3,(H,28,34).
What are the key properties of tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 540.05 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(3-chloroindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59332275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).