4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide

C21H24N4O2S — CID 55738595

IUPAC4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNC(=O)NCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N4O2S/c1-14(2)25(3)20(26)16-10-8-15(9-11-16)12-22-21(27)23-13-19-24-17-6-4-5-7-18(17)28-19/h4-11,14H,12-13H2,1-3H3,(H2,22,23,27)
InChIKeyLTDBANVOEFQGCF-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.78
Rot. Bonds6

About 4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide

4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 55738595) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide
PubChem CID55738595
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1ccc(CNC(=O)NCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N4O2S/c1-14(2)25(3)20(26)16-10-8-15(9-11-16)12-22-21(27)23-13-19-24-17-6-4-5-7-18(17)28-19/h4-11,14H,12-13H2,1-3H3,(H2,22,23,27)
InChIKeyLTDBANVOEFQGCF-UHFFFAOYSA-N
XLogP3.78
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea
CID 166182090
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate
CID 8801767
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea
CID 42928256

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide (CID 55738595) is 4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1ccc(CNC(=O)NCc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is LTDBANVOEFQGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14(2)25(3)20(26)16-10-8-15(9-11-16)12-22-21(27)23-13-19-24-17-6-4-5-7-18(17)28-19/h4-11,14H,12-13H2,1-3H3,(H2,22,23,27).
What are the key properties of 4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide?
4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 396.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 55738595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).