N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide

C21H31N5OS — CID 111536089

IUPACN-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCc1ncc(CC)s1
InChIInChI=1S/C21H31N5OS/c1-5-15(4)20(27)26-17-10-8-9-16(11-17)12-24-21(22-7-3)25-14-19-23-13-18(6-2)28-19/h8-11,13,15H,5-7,12,14H2,1-4H3,(H,26,27)(H2,22,24,25)
InChIKeyGEIQPOOPAYVMNN-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.95
Rot. Bonds9

About N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 111536089) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID111536089
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC NameN-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCc1ncc(CC)s1
InChIInChI=1S/C21H31N5OS/c1-5-15(4)20(27)26-17-10-8-9-16(11-17)12-24-21(22-7-3)25-14-19-23-13-18(6-2)28-19/h8-11,13,15H,5-7,12,14H2,1-4H3,(H,26,27)(H2,22,24,25)
InChIKeyGEIQPOOPAYVMNN-UHFFFAOYSA-N
XLogP3.95
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.95
H-Bond Donors ≤ 53
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

N-[3-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111533551
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111536171
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111533816
N-ethyl-3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111534375
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111535211
N-[3-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111552553
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535508
N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111952189
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513813
N-[3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111363823
N-[3-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111013411
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111535035

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide (CID 111536089) is N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide is CCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCc1ncc(CC)s1.
What is the InChIKey of N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is GEIQPOOPAYVMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-5-15(4)20(27)26-17-10-8-9-16(11-17)12-24-21(22-7-3)25-14-19-23-13-18(6-2)28-19/h8-11,13,15H,5-7,12,14H2,1-4H3,(H,26,27)(H2,22,24,25).
What are the key properties of N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 401.58 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 111536089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).