N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C16H28IN5O2S — CID 110042804

IUPACN,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1nc(CN(C)/C(=N/CC(=O)N(C)C)NCC2CCCO2)cs1.I
InChIInChI=1S/C16H27N5O2S.HI/c1-12-19-13(11-24-12)10-21(4)16(18-9-15(22)20(2)3)17-8-14-6-5-7-23-14;/h11,14H,5-10H2,1-4H3,(H,17,18);1H
InChIKeySQXPEQWQJDPWBI-UHFFFAOYSA-N
MW481.40 g/mol
LogP1.71
Rot. Bonds6

About N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110042804) has the molecular formula C16H28IN5O2S and a molecular weight of 481.40 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110042804
Molecular FormulaC16H28IN5O2S
Molecular Weight481.40 g/mol
Exact Mass481.10
IUPAC NameN,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCc1nc(CN(C)/C(=N/CC(=O)N(C)C)NCC2CCCO2)cs1.I
InChIInChI=1S/C16H27N5O2S.HI/c1-12-19-13(11-24-12)10-21(4)16(18-9-15(22)20(2)3)17-8-14-6-5-7-23-14;/h11,14H,5-10H2,1-4H3,(H,17,18);1H
InChIKeySQXPEQWQJDPWBI-UHFFFAOYSA-N
XLogP1.71
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038828
2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042801
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 109424718
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 109422201
N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111661892
1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421639
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049311
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109424507
N-[3-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 109421349
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422105
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[1-[[(2S)-oxolan-2-yl]methyl]pyrazol-4-yl]urea
CID 95899324
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110042804) is N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is Cc1nc(CN(C)/C(=N/CC(=O)N(C)C)NCC2CCCO2)cs1.I.
What is the InChIKey of N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is SQXPEQWQJDPWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2S.HI/c1-12-19-13(11-24-12)10-21(4)16(18-9-15(22)20(2)3)17-8-14-6-5-7-23-14;/h11,14H,5-10H2,1-4H3,(H,17,18);1H.
What are the key properties of N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 481.40 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110042804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).