tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate

C21H27N5O3S — CID 67602918

IUPACtert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)C2=Cc3[nH]nc4cccc(c34)S2)CC1
InChIInChI=1S/C21H27N5O3S/c1-21(2,3)29-20(28)26-11-9-25(10-12-26)8-7-22-19(27)17-13-15-18-14(23-24-15)5-4-6-16(18)30-17/h4-6,13H,7-12H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyMDYGQZCPFMXKSH-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.68
Rot. Bonds4

About tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate (PubChem CID 67602918) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate
PubChem CID67602918
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Nametert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)C2=Cc3[nH]nc4cccc(c34)S2)CC1
InChIInChI=1S/C21H27N5O3S/c1-21(2,3)29-20(28)26-11-9-25(10-12-26)8-7-22-19(27)17-13-15-18-14(23-24-15)5-4-6-16(18)30-17/h4-6,13H,7-12H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyMDYGQZCPFMXKSH-UHFFFAOYSA-N
XLogP2.68
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate (CID 67602918) is tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)C2=Cc3[nH]nc4cccc(c34)S2)CC1.
What is the InChIKey of tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is MDYGQZCPFMXKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-21(2,3)29-20(28)26-11-9-25(10-12-26)8-7-22-19(27)17-13-15-18-14(23-24-15)5-4-6-16(18)30-17/h4-6,13H,7-12H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 429.55 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,8,10-pentaene-6-carbonylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 67602918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).