N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide

C17H27N5OS — CID 110034547

IUPACN,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C17H27N5OS/c1-4-10-18-17(20-12-16(23)22(2)3)19-11-9-15-21-13-7-5-6-8-14(13)24-15/h4H,1,5-12H2,2-3H3,(H2,18,19,20)
InChIKeyCZTHTTJPTJZYMQ-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.37
Rot. Bonds7

About N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide

N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide (PubChem CID 110034547) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide
PubChem CID110034547
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC NameN,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C17H27N5OS/c1-4-10-18-17(20-12-16(23)22(2)3)19-11-9-15-21-13-7-5-6-8-14(13)24-15/h4H,1,5-12H2,2-3H3,(H2,18,19,20)
InChIKeyCZTHTTJPTJZYMQ-UHFFFAOYSA-N
XLogP1.37
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
2-[[(cyclohexylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035066
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
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide
CID 110036489
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
N,N-dimethyl-2-[[(2-phenylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111134445
N,N-dimethyl-2-[[(2-piperidin-1-ylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111364813
2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-prop-2-enylpropanamide
CID 71981090
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110038808
N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide
CID 110038803
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide (CID 110034547) is N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide is C=CCN/C(=N\CC(=O)N(C)C)NCCc1nc2c(s1)CCCC2.
What is the InChIKey of N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide?
The InChIKey is CZTHTTJPTJZYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-4-10-18-17(20-12-16(23)22(2)3)19-11-9-15-21-13-7-5-6-8-14(13)24-15/h4H,1,5-12H2,2-3H3,(H2,18,19,20).
What are the key properties of N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide has a molecular weight of 349.50 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(prop-2-enylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide is sourced from PubChem (CID 110034547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).