N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide

C20H29N5OS — CID 111385910

IUPACN-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCc1sc(-c2ccccc2)nc1C
InChIInChI=1S/C20H29N5OS/c1-6-21-19(23-13-17(26)25-20(3,4)5)22-12-16-14(2)24-18(27-16)15-10-8-7-9-11-15/h7-11H,6,12-13H2,1-5H3,(H,25,26)(H2,21,22,23)
InChIKeyRNCJLCUHBLZPNE-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.09
Rot. Bonds6

About N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide

N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide (PubChem CID 111385910) has the molecular formula C20H29N5OS and a molecular weight of 387.55 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide
PubChem CID111385910
Molecular FormulaC20H29N5OS
Molecular Weight387.55 g/mol
Exact Mass387.21
IUPAC NameN-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCc1sc(-c2ccccc2)nc1C
InChIInChI=1S/C20H29N5OS/c1-6-21-19(23-13-17(26)25-20(3,4)5)22-12-16-14(2)24-18(27-16)15-10-8-7-9-11-15/h7-11H,6,12-13H2,1-5H3,(H,25,26)(H2,21,22,23)
InChIKeyRNCJLCUHBLZPNE-UHFFFAOYSA-N
XLogP3.09
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.09
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

1-tert-butyl-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110966691
N-benzyl-2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111383766
2-(methylamino)-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]acetamide;hydrochloride
CID 119772200
2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111383862
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine
CID 111227453
1-(cyclopropylmethyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111868368
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]pyridine-4-carboxamide
CID 67080034
2-(4-fluorophenyl)-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
CID 90546282
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine
CID 111849852
(2S)-2-amino-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]propanamide
CID 119316963
tert-butyl N-[3-[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886077
2-(4-ethoxyphenoxy)-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
CID 90546349

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide (CID 111385910) is N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCc1sc(-c2ccccc2)nc1C.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide?
The InChIKey is RNCJLCUHBLZPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS/c1-6-21-19(23-13-17(26)25-20(3,4)5)22-12-16-14(2)24-18(27-16)15-10-8-7-9-11-15/h7-11H,6,12-13H2,1-5H3,(H,25,26)(H2,21,22,23).
What are the key properties of N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide?
N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide has a molecular weight of 387.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111385910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).