1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide

C20H22N4O2S — CID 58726928

IUPAC1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
SMILESCC(C)NC(=O)c1ccc(C(=O)NCCNc2nsc3ccccc23)cc1
InChIInChI=1S/C20H22N4O2S/c1-13(2)23-20(26)15-9-7-14(8-10-15)19(25)22-12-11-21-18-16-5-3-4-6-17(16)27-24-18/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyKMAHHFOZSDXYHP-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.28
Rot. Bonds7

About 1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide

1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide (PubChem CID 58726928) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
PubChem CID58726928
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
SMILESCC(C)NC(=O)c1ccc(C(=O)NCCNc2nsc3ccccc23)cc1
InChIInChI=1S/C20H22N4O2S/c1-13(2)23-20(26)15-9-7-14(8-10-15)19(25)22-12-11-21-18-16-5-3-4-6-17(16)27-24-18/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyKMAHHFOZSDXYHP-UHFFFAOYSA-N
XLogP3.28
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate
CID 58726992
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
CID 11856620
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 91103732
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-chloro-2-methoxyphenyl)benzamide
CID 58727173
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 57436450
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 11855263
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
CID 57436330
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
CID 57436455
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]quinoline-2-carboxamide
CID 11856362
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
CID 57436332
N-[(1S)-2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]butanamide
CID 11856616

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide (CID 58726928) is 1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide is CC(C)NC(=O)c1ccc(C(=O)NCCNc2nsc3ccccc23)cc1.
What is the InChIKey of 1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide?
The InChIKey is KMAHHFOZSDXYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13(2)23-20(26)15-9-7-14(8-10-15)19(25)22-12-11-21-18-16-5-3-4-6-17(16)27-24-18/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of 1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide?
1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 58726928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).