2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C20H29N5O2S — CID 110051296

IUPAC2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccco1)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C20H29N5O2S/c1-25(2)19(26)14-23-20(21-11-9-15-6-5-13-27-15)22-12-10-18-24-16-7-3-4-8-17(16)28-18/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyAPQTXCUPRYNNEN-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.02
Rot. Bonds8

About 2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110051296) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110051296
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccco1)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C20H29N5O2S/c1-25(2)19(26)14-23-20(21-11-9-15-6-5-13-27-15)22-12-10-18-24-16-7-3-4-8-17(16)28-18/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyAPQTXCUPRYNNEN-UHFFFAOYSA-N
XLogP2.02
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110035062
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
CID 110050931
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine
CID 110052002
N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide
CID 110034547
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751507
2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035066
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide
CID 110036489
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751506
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110036490
2-[[[2-(furan-2-yl)ethylamino]-(3-phenylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111903603
2-[[butylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111354969
2-[[[2-(2-chlorophenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907536

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110051296) is 2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCc1ccco1)NCCc1nc2c(s1)CCCC2.
What is the InChIKey of 2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is APQTXCUPRYNNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-25(2)19(26)14-23-20(21-11-9-15-6-5-13-27-15)22-12-10-18-24-16-7-3-4-8-17(16)28-18/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 403.55 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110051296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).