2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C16H29N5OS — CID 110047686

IUPAC2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCc1nc(CCN/C(=N/CC(=O)N(C)C)NCC(C)C)sc1C
InChIInChI=1S/C16H29N5OS/c1-11(2)9-18-16(19-10-15(22)21(5)6)17-8-7-14-20-12(3)13(4)23-14/h11H,7-10H2,1-6H3,(H2,17,18,19)
InChIKeyBRLSAFYOMRZZOZ-UHFFFAOYSA-N
MW339.51 g/mol
LogP1.58
Rot. Bonds7

About 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110047686) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110047686
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC Name2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCc1nc(CCN/C(=N/CC(=O)N(C)C)NCC(C)C)sc1C
InChIInChI=1S/C16H29N5OS/c1-11(2)9-18-16(19-10-15(22)21(5)6)17-8-7-14-20-12(3)13(4)23-14/h11H,7-10H2,1-6H3,(H2,17,18,19)
InChIKeyBRLSAFYOMRZZOZ-UHFFFAOYSA-N
XLogP1.58
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 51.58
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'}

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Related Compounds

2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047728
2-[[(cyclopentylamino)-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047675
2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047673
2-[[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119160596
2-[[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111775778
N,N-dimethyl-2-[[(3-methylbutylamino)-(2-methylpropylamino)methylidene]amino]acetamide
CID 111494828
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110047721
2-[[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111775772
2-[[[2-(3-fluorophenyl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111777670
(2R)-2-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 119891761
2-[[(3-ethoxypropylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111178126
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 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110047686) is 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is Cc1nc(CCN/C(=N/CC(=O)N(C)C)NCC(C)C)sc1C.
What is the InChIKey of 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is BRLSAFYOMRZZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-11(2)9-18-16(19-10-15(22)21(5)6)17-8-7-14-20-12(3)13(4)23-14/h11H,7-10H2,1-6H3,(H2,17,18,19).
What are the key properties of 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 339.51 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110047686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).