tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C28H29N5O3S — CID 59569385

IUPACtert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2cccc(-c3cc4ccccc4s3)n2)CC1
InChIInChI=1S/C28H29N5O3S/c1-28(2,3)36-27(35)33-15-13-32(14-16-33)23-11-12-29-18-22(23)31-26(34)21-9-6-8-20(30-21)25-17-19-7-4-5-10-24(19)37-25/h4-12,17-18H,13-16H2,1-3H3,(H,31,34)
InChIKeyAROCOQRQPDZCEG-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.67
Rot. Bonds4

About tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 59569385) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID59569385
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC Nametert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2cccc(-c3cc4ccccc4s3)n2)CC1
InChIInChI=1S/C28H29N5O3S/c1-28(2,3)36-27(35)33-15-13-32(14-16-33)23-11-12-29-18-22(23)31-26(34)21-9-6-8-20(30-21)25-17-19-7-4-5-10-24(19)37-25/h4-12,17-18H,13-16H2,1-3H3,(H,31,34)
InChIKeyAROCOQRQPDZCEG-UHFFFAOYSA-N
XLogP5.67
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 59569385) is tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2cccc(-c3cc4ccccc4s3)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is AROCOQRQPDZCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-28(2,3)36-27(35)33-15-13-32(14-16-33)23-11-12-29-18-22(23)31-26(34)21-9-6-8-20(30-21)25-17-19-7-4-5-10-24(19)37-25/h4-12,17-18H,13-16H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 515.64 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59569385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).