2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

C20H31N5OS — CID 111009913

IUPAC2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\CCCc1nc2ccccc2s1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C20H31N5OS/c1-5-21-20(24(4)15-19(26)25(6-2)7-3)22-14-10-13-18-23-16-11-8-9-12-17(16)27-18/h8-9,11-12H,5-7,10,13-15H2,1-4H3,(H,21,22)
InChIKeySWBTWGIYHFQHTR-UHFFFAOYSA-N
MW389.57 g/mol
LogP2.99
Rot. Bonds9

About 2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (PubChem CID 111009913) has the molecular formula C20H31N5OS and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
PubChem CID111009913
Molecular FormulaC20H31N5OS
Molecular Weight389.57 g/mol
Exact Mass389.22
IUPAC Name2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\CCCc1nc2ccccc2s1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C20H31N5OS/c1-5-21-20(24(4)15-19(26)25(6-2)7-3)22-14-10-13-18-23-16-11-8-9-12-17(16)27-18/h8-9,11-12H,5-7,10,13-15H2,1-4H3,(H,21,22)
InChIKeySWBTWGIYHFQHTR-UHFFFAOYSA-N
XLogP2.99
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 32567705
2-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010300
N,N-diethyl-2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111979378
3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid
CID 119190925
2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111037815
N,N-diethyl-2-[[N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010086
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
4-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 51157146
N,N-diethyl-2-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009494
2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010005
4-[[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56512435

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (CID 111009913) is 2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is CCN/C(=N\CCCc1nc2ccccc2s1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of 2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The InChIKey is SWBTWGIYHFQHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS/c1-5-21-20(24(4)15-19(26)25(6-2)7-3)22-14-10-13-18-23-16-11-8-9-12-17(16)27-18/h8-9,11-12H,5-7,10,13-15H2,1-4H3,(H,21,22).
What are the key properties of 2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide has a molecular weight of 389.57 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 111009913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).