[1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

C21H29N5O2S — CID 89487694

IUPAC[1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(-c4nccs4)cn3)CC2)CC1
InChIInChI=1S/C21H29N5O2S/c1-16(2)24-10-12-26(13-11-24)21(27)28-18-5-8-25(9-6-18)19-4-3-17(15-23-19)20-22-7-14-29-20/h3-4,7,14-16,18H,5-6,8-13H2,1-2H3
InChIKeyKUMOUHQHBOZZJR-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.34
Rot. Bonds4

About [1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate

[1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 89487694) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is [1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
PubChem CID89487694
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name[1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)N1CCN(C(=O)OC2CCN(c3ccc(-c4nccs4)cn3)CC2)CC1
InChIInChI=1S/C21H29N5O2S/c1-16(2)24-10-12-26(13-11-24)21(27)28-18-5-8-25(9-6-18)19-4-3-17(15-23-19)20-22-7-14-29-20/h3-4,7,14-16,18H,5-6,8-13H2,1-2H3
InChIKeyKUMOUHQHBOZZJR-UHFFFAOYSA-N
XLogP3.34
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of [1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate (CID 89487694) is [1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is CC(C)N1CCN(C(=O)OC2CCN(c3ccc(-c4nccs4)cn3)CC2)CC1.
What is the InChIKey of [1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is KUMOUHQHBOZZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-16(2)24-10-12-26(13-11-24)21(27)28-18-5-8-25(9-6-18)19-4-3-17(15-23-19)20-22-7-14-29-20/h3-4,7,14-16,18H,5-6,8-13H2,1-2H3.
What are the key properties of [1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate?
[1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(1,3-thiazol-2-yl)-2-pyridinyl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 89487694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).