tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate

C18H29N3O3S — CID 47038600

IUPACtert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C18H29N3O3S/c1-14-6-7-15(25-14)16(22)19-8-5-9-20-10-12-21(13-11-20)17(23)24-18(2,3)4/h6-7H,5,8-13H2,1-4H3,(H,19,22)
InChIKeyCWQCXYKCZJTKAP-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate (PubChem CID 47038600) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate
PubChem CID47038600
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Nametert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C18H29N3O3S/c1-14-6-7-15(25-14)16(22)19-8-5-9-20-10-12-21(13-11-20)17(23)24-18(2,3)4/h6-7H,5,8-13H2,1-4H3,(H,19,22)
InChIKeyCWQCXYKCZJTKAP-UHFFFAOYSA-N
XLogP2.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate (CID 47038600) is tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate is Cc1ccc(C(=O)NCCCN2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate?
The InChIKey is CWQCXYKCZJTKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-14-6-7-15(25-14)16(22)19-8-5-9-20-10-12-21(13-11-20)17(23)24-18(2,3)4/h6-7H,5,8-13H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate has a molecular weight of 367.52 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(5-methylthiophene-2-carbonyl)amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 47038600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).