N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C16H22N4O4S — CID 135850684

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESCC(C)(C)NC(=O)CNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22N4O4S/c1-16(2,3)19-14(22)10-18-13(21)8-9-17-15-11-6-4-5-7-12(11)25(23,24)20-15/h4-7H,8-10H2,1-3H3,(H,17,20)(H,18,21)(H,19,22)
InChIKeyZEMLRFNMSSMTCD-UHFFFAOYSA-N
MW366.44 g/mol
LogP0.15
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135850684) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135850684
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESCC(C)(C)NC(=O)CNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22N4O4S/c1-16(2,3)19-14(22)10-18-13(21)8-9-17-15-11-6-4-5-7-12(11)25(23,24)20-15/h4-7H,8-10H2,1-3H3,(H,17,20)(H,18,21)(H,19,22)
InChIKeyZEMLRFNMSSMTCD-UHFFFAOYSA-N
XLogP0.15
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 135995507
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135783882
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 137303654
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylbutyl)propanamide
CID 137266025
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135995514
N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135883723
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
N-(2-benzylsulfanylethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135703429
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide
CID 137274734

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135850684) is N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is CC(C)(C)NC(=O)CNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is ZEMLRFNMSSMTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-16(2,3)19-14(22)10-18-13(21)8-9-17-15-11-6-4-5-7-12(11)25(23,24)20-15/h4-7H,8-10H2,1-3H3,(H,17,20)(H,18,21)(H,19,22).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 366.44 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135850684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).