tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate

C23H28N6O4S2 — CID 73055334

IUPACtert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)CC1
InChIInChI=1S/C23H28N6O4S2/c1-23(2,3)33-21(31)27-6-8-28(9-7-27)22(34)35-14-17-13-29(26-25-17)12-15-10-20(30)32-19-11-16(24)4-5-18(15)19/h4-5,10-11,13H,6-9,12,14,24H2,1-3H3
InChIKeyUNKSOEFNLIWIHH-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (PubChem CID 73055334) has the molecular formula C23H28N6O4S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
PubChem CID73055334
Molecular FormulaC23H28N6O4S2
Molecular Weight516.65 g/mol
Exact Mass516.16
IUPAC Nametert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)CC1
InChIInChI=1S/C23H28N6O4S2/c1-23(2,3)33-21(31)27-6-8-28(9-7-27)22(34)35-14-17-13-29(26-25-17)12-15-10-20(30)32-19-11-16(24)4-5-18(15)19/h4-5,10-11,13H,6-9,12,14,24H2,1-3H3
InChIKeyUNKSOEFNLIWIHH-UHFFFAOYSA-N
XLogP3.09
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 72713320
tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 72713540
tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 71653426
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-prop-2-ynylsulfanylcarbothioylpiperazine-1-carboxylate
CID 71652823
tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 58996662
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
CID 164517082
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (CID 73055334) is tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc(=O)oc4cc(N)ccc34)nn2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The InChIKey is UNKSOEFNLIWIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S2/c1-23(2,3)33-21(31)27-6-8-28(9-7-27)22(34)35-14-17-13-29(26-25-17)12-15-10-20(30)32-19-11-16(24)4-5-18(15)19/h4-5,10-11,13H,6-9,12,14,24H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate has a molecular weight of 516.65 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 73055334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).