tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C26H37N7O3S — CID 129245765

IUPACtert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(NC(=S)Nc3ccc(N4CCOCC4)cc3N)c2)CC1
InChIInChI=1S/C26H37N7O3S/c1-26(2,3)36-25(34)33-10-8-31(9-11-33)18-19-6-7-28-23(16-19)30-24(37)29-22-5-4-20(17-21(22)27)32-12-14-35-15-13-32/h4-7,16-17H,8-15,18,27H2,1-3H3,(H2,28,29,30,37)
InChIKeyVNTONVHZYZDIBB-UHFFFAOYSA-N
MW527.70 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245765) has the molecular formula C26H37N7O3S and a molecular weight of 527.70 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245765
Molecular FormulaC26H37N7O3S
Molecular Weight527.70 g/mol
Exact Mass527.27
IUPAC Nametert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(NC(=S)Nc3ccc(N4CCOCC4)cc3N)c2)CC1
InChIInChI=1S/C26H37N7O3S/c1-26(2,3)36-25(34)33-10-8-31(9-11-33)18-19-6-7-28-23(16-19)30-24(37)29-22-5-4-20(17-21(22)27)32-12-14-35-15-13-32/h4-7,16-17H,8-15,18,27H2,1-3H3,(H2,28,29,30,37)
InChIKeyVNTONVHZYZDIBB-UHFFFAOYSA-N
XLogP3.36
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623
tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
CID 71123034
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid
CID 137479276
ethyl 4-[[2-(methylamino)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107877716
tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 90333983
tert-butyl (3S)-3-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidin-4-yl]oxypyrrolidine-1-carboxylate
CID 59506100
tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 163265449
4-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidine-4-carboxylate
CID 58793975
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245765) is tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(NC(=S)Nc3ccc(N4CCOCC4)cc3N)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is VNTONVHZYZDIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O3S/c1-26(2,3)36-25(34)33-10-8-31(9-11-33)18-19-6-7-28-23(16-19)30-24(37)29-22-5-4-20(17-21(22)27)32-12-14-35-15-13-32/h4-7,16-17H,8-15,18,27H2,1-3H3,(H2,28,29,30,37).
What are the key properties of tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 527.70 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).