tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate

C18H31N5O2S — CID 109466558

IUPACtert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCCc1nc(C)cs1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31N5O2S/c1-13-12-26-15(21-13)8-6-7-9-20-16(19-5)22-14-10-23(11-14)17(24)25-18(2,3)4/h12,14H,6-11H2,1-5H3,(H2,19,20,22)
InChIKeyWLVTZLRDGKMWGW-UHFFFAOYSA-N
MW381.55 g/mol
LogP2.56
Rot. Bonds6

About tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate (PubChem CID 109466558) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
PubChem CID109466558
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC Nametert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
SMILESC/N=C(\NCCCCc1nc(C)cs1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H31N5O2S/c1-13-12-26-15(21-13)8-6-7-9-20-16(19-5)22-14-10-23(11-14)17(24)25-18(2,3)4/h12,14H,6-11H2,1-5H3,(H2,19,20,22)
InChIKeyWLVTZLRDGKMWGW-UHFFFAOYSA-N
XLogP2.56
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
N-tert-butyl-2-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]acetamide
CID 111383991
tert-butyl 3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466468
tert-butyl 3-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465791
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319312
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N-(6-methoxy-6-oxohexyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465689
tert-butyl 3-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465490
tert-butyl 3-[[N-[3-(ethylsulfonylamino)propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467140
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
tert-butyl 3-[[N'-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate (CID 109466558) is tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate is C/N=C(\NCCCCc1nc(C)cs1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate?
The InChIKey is WLVTZLRDGKMWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-13-12-26-15(21-13)8-6-7-9-20-16(19-5)22-14-10-23(11-14)17(24)25-18(2,3)4/h12,14H,6-11H2,1-5H3,(H2,19,20,22).
What are the key properties of tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate has a molecular weight of 381.55 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 109466558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).