tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate

C21H30N4O4S — CID 60518312

IUPACtert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate
SMILESCc1sc(-c2ccco2)nc1C(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N4O4S/c1-15-17(23-19(30-15)16-7-5-14-28-16)18(26)22-8-6-9-24-10-12-25(13-11-24)20(27)29-21(2,3)4/h5,7,14H,6,8-13H2,1-4H3,(H,22,26)
InChIKeyXEIHOASHZNQECM-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.38
Rot. Bonds6

About tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 60518312) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate
PubChem CID60518312
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Nametert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate
SMILESCc1sc(-c2ccco2)nc1C(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N4O4S/c1-15-17(23-19(30-15)16-7-5-14-28-16)18(26)22-8-6-9-24-10-12-25(13-11-24)20(27)29-21(2,3)4/h5,7,14H,6,8-13H2,1-4H3,(H,22,26)
InChIKeyXEIHOASHZNQECM-UHFFFAOYSA-N
XLogP3.38
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
2-(furan-2-yl)-N-(4-hydroxypentyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 107299887
2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbohydrazide
CID 43244788
tert-butyl 4-[3-[(3-aminopyrazine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736601
tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736921
tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 55866145
tert-butyl 4-[3-[[4-(1,3-oxazol-5-yl)benzoyl]amino]propyl]piperazine-1-carboxylate
CID 55912296
tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
CID 60518444
tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 55867832
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
2-[4-[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 39462105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate (CID 60518312) is tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate is Cc1sc(-c2ccco2)nc1C(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is XEIHOASHZNQECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15-17(23-19(30-15)16-7-5-14-28-16)18(26)22-8-6-9-24-10-12-25(13-11-24)20(27)29-21(2,3)4/h5,7,14H,6,8-13H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carbonyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 60518312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).