N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide

C20H23N5O3S — CID 5074616

IUPACN-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide
SMILESCC(C)(C)NC(=O)CCN(N=Cc1cccnc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H23N5O3S/c1-20(2,3)23-18(26)10-12-25(22-14-15-7-6-11-21-13-15)19-16-8-4-5-9-17(16)29(27,28)24-19/h4-9,11,13-14H,10,12H2,1-3H3,(H,23,26)
InChIKeyOBWOFEGZLJRJCQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.17
Rot. Bonds5

About N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide

N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide (PubChem CID 5074616) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide
PubChem CID5074616
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide
SMILESCC(C)(C)NC(=O)CCN(N=Cc1cccnc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H23N5O3S/c1-20(2,3)23-18(26)10-12-25(22-14-15-7-6-11-21-13-15)19-16-8-4-5-9-17(16)29(27,28)24-19/h4-9,11,13-14H,10,12H2,1-3H3,(H,23,26)
InChIKeyOBWOFEGZLJRJCQ-UHFFFAOYSA-N
XLogP2.17
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide with MolForge

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Related Compounds

5-[(Z)-[[3-(tert-butylamino)-3-oxopropyl]-(1,1-dioxo-1,2-benzothiazol-3-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 136693073
3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide
CID 3291229
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide
CID 6120214
N-cyclohexyl-3-[[(E)-[4-(diethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanamide
CID 21229802
3-[[(E)-anthracen-9-ylmethylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
CID 21229803
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile
CID 21229809
2-[[(5-bromofuran-2-yl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 3665039
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(5-iodofuran-2-yl)methylideneamino]amino]ethanol
CID 21229793
N,N'-bis(pyridin-3-ylmethylideneamino)pentanediamide
CID 4208581
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-[2-methoxy-5-(trifluoromethoxy)phenyl]methylideneamino]amino]ethanol
CID 177250862
2-(2-tert-butylphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 19190191

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide?
The IUPAC name of N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide (CID 5074616) is N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide.
What is the SMILES notation for N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide?
The canonical SMILES for N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide is CC(C)(C)NC(=O)CCN(N=Cc1cccnc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide?
The InChIKey is OBWOFEGZLJRJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-20(2,3)23-18(26)10-12-25(22-14-15-7-6-11-21-13-15)19-16-8-4-5-9-17(16)29(27,28)24-19/h4-9,11,13-14H,10,12H2,1-3H3,(H,23,26).
What are the key properties of N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide?
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide has a molecular weight of 413.50 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide is sourced from PubChem (CID 5074616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).