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

C17H30IN5OS — CID 110035062

IUPACN,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCCc1nc2c(s1)CCCC2.I
InChIInChI=1S/C17H29N5OS.HI/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;/h4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyPWCWKOZEADPWFC-UHFFFAOYSA-N
MW479.43 g/mol
LogP2.22
Rot. Bonds7

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

N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110035062) has the molecular formula C17H30IN5OS and a molecular weight of 479.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID110035062
Molecular FormulaC17H30IN5OS
Molecular Weight479.43 g/mol
Exact Mass479.12
IUPAC NameN,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCCc1nc2c(s1)CCCC2.I
InChIInChI=1S/C17H29N5OS.HI/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;/h4-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyPWCWKOZEADPWFC-UHFFFAOYSA-N
XLogP2.22
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 52.22
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-[[(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-[[[(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]-[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-methylprop-2-enylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110038808
ethyl N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]carbamate
CID 110460548
N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide
CID 110038803
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-ethoxypropanamide
CID 119066686
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
2-[[(cyclopentylamino)-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047675
2-[[ethylamino-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111796881

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide (CID 110035062) is N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)NCCc1nc2c(s1)CCCC2.I.
What is the InChIKey of N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is PWCWKOZEADPWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS.HI/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;/h4-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 2.22, 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-[[propylamino-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110035062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).