ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C22H29N5O2S — CID 139512576

IUPACethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC(N3CCN(c4ncccc4-c4cc(C)ns4)CC3)C2)C1
InChIInChI=1S/C22H29N5O2S/c1-3-29-21(28)27-14-22(15-27)12-17(13-22)25-7-9-26(10-8-25)20-18(5-4-6-23-20)19-11-16(2)24-30-19/h4-6,11,17H,3,7-10,12-15H2,1-2H3
InChIKeyIUUUTCQCLFNKCN-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.26
Rot. Bonds4

About ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 139512576) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID139512576
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Nameethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCCOC(=O)N1CC2(CC(N3CCN(c4ncccc4-c4cc(C)ns4)CC3)C2)C1
InChIInChI=1S/C22H29N5O2S/c1-3-29-21(28)27-14-22(15-27)12-17(13-22)25-7-9-26(10-8-25)20-18(5-4-6-23-20)19-11-16(2)24-30-19/h4-6,11,17H,3,7-10,12-15H2,1-2H3
InChIKeyIUUUTCQCLFNKCN-UHFFFAOYSA-N
XLogP3.26
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 139512576) is ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CCOC(=O)N1CC2(CC(N3CCN(c4ncccc4-c4cc(C)ns4)CC3)C2)C1.
What is the InChIKey of ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is IUUUTCQCLFNKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-3-29-21(28)27-14-22(15-27)12-17(13-22)25-7-9-26(10-8-25)20-18(5-4-6-23-20)19-11-16(2)24-30-19/h4-6,11,17H,3,7-10,12-15H2,1-2H3.
What are the key properties of ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 427.57 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[3-(3-methyl-1,2-thiazol-5-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 139512576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).