tert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C26H27N7O3S — CID 70830090

IUPACtert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccc4scnc4c3)n2)CC1
InChIInChI=1S/C26H27N7O3S/c1-26(2,3)36-25(35)33-12-10-32(11-13-33)21-7-8-27-15-20(21)31-24(34)18-6-9-28-23(30-18)17-4-5-22-19(14-17)29-16-37-22/h4-9,14-16H,10-13H2,1-3H3,(H,31,34)
InChIKeyXYFUEZQIKZQHMQ-UHFFFAOYSA-N
MW517.62 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 70830090) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID70830090
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Nametert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccc4scnc4c3)n2)CC1
InChIInChI=1S/C26H27N7O3S/c1-26(2,3)36-25(35)33-12-10-32(11-13-33)21-7-8-27-15-20(21)31-24(34)18-6-9-28-23(30-18)17-4-5-22-19(14-17)29-16-37-22/h4-9,14-16H,10-13H2,1-3H3,(H,31,34)
InChIKeyXYFUEZQIKZQHMQ-UHFFFAOYSA-N
XLogP4.46
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.46
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-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 70830090) is tert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2ccnc(-c3ccc4scnc4c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XYFUEZQIKZQHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-26(2,3)36-25(35)33-12-10-32(11-13-33)21-7-8-27-15-20(21)31-24(34)18-6-9-28-23(30-18)17-4-5-22-19(14-17)29-16-37-22/h4-9,14-16H,10-13H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 4.46, 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-(1,3-benzothiazol-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 70830090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).