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

C21H31N5O2S — CID 111867094

IUPACN-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
SMILESCc1ncsc1CN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H31N5O2S/c1-14(2)28-17-9-7-16(8-10-17)25-20(22-11-18-15(3)24-13-29-18)23-12-19(27)26-21(4,5)6/h7-10,13-14H,11-12H2,1-6H3,(H,26,27)(H2,22,23,25)
InChIKeyGGFHKLHBWBKUNU-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.71
Rot. Bonds7

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

N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide (PubChem CID 111867094) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
PubChem CID111867094
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC NameN-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
SMILESCc1ncsc1CN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H31N5O2S/c1-14(2)28-17-9-7-16(8-10-17)25-20(22-11-18-15(3)24-13-29-18)23-12-19(27)26-21(4,5)6/h7-10,13-14H,11-12H2,1-6H3,(H,26,27)(H2,22,23,25)
InChIKeyGGFHKLHBWBKUNU-UHFFFAOYSA-N
XLogP3.71
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-tert-butyl-2-[[[(3-methylthiophen-2-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866726
N-tert-butyl-2-[[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866824
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111867055
N-tert-butyl-2-[[(3-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539
N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866939
N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866846
methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
CID 111866964
N-tert-butyl-2-[[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866901
N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111867051
N-tert-butyl-2-[[[2-[cyclopropyl(methyl)amino]propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866899
N-tert-butyl-2-[[(2-morpholin-4-ylpropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111860289
N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111866999

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide (CID 111867094) is N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide is Cc1ncsc1CN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide?
The InChIKey is GGFHKLHBWBKUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-14(2)28-17-9-7-16(8-10-17)25-20(22-11-18-15(3)24-13-29-18)23-12-19(27)26-21(4,5)6/h7-10,13-14H,11-12H2,1-6H3,(H,26,27)(H2,22,23,25).
What are the key properties of N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide?
N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide has a molecular weight of 417.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide is sourced from PubChem (CID 111867094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).