tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate

C19H30N4O3S — CID 47053452

IUPACtert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
SMILESCSc1cccc(NC(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H30N4O3S/c1-19(2,3)26-18(25)23-12-10-22(11-13-23)9-8-20-17(24)21-15-6-5-7-16(14-15)27-4/h5-7,14H,8-13H2,1-4H3,(H2,20,21,24)
InChIKeyASPIIUIGHFNFCH-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate (PubChem CID 47053452) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
PubChem CID47053452
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Nametert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
SMILESCSc1cccc(NC(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H30N4O3S/c1-19(2,3)26-18(25)23-12-10-22(11-13-23)9-8-20-17(24)21-15-6-5-7-16(14-15)27-4/h5-7,14H,8-13H2,1-4H3,(H2,20,21,24)
InChIKeyASPIIUIGHFNFCH-UHFFFAOYSA-N
XLogP3.08
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate (CID 47053452) is tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate is CSc1cccc(NC(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is ASPIIUIGHFNFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-19(2,3)26-18(25)23-12-10-22(11-13-23)9-8-20-17(24)21-15-6-5-7-16(14-15)27-4/h5-7,14H,8-13H2,1-4H3,(H2,20,21,24).
What are the key properties of tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3-methylsulfanylphenyl)carbamoylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 47053452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).