1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea

C23H26N4O3S — CID 166182090

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea
SMILESCC1CN(C(=O)c2ccc(CNC(=O)NCc3nc4ccccc4s3)cc2)CC(C)O1
InChIInChI=1S/C23H26N4O3S/c1-15-13-27(14-16(2)30-15)22(28)18-9-7-17(8-10-18)11-24-23(29)25-12-21-26-19-5-3-4-6-20(19)31-21/h3-10,15-16H,11-14H2,1-2H3,(H2,24,25,29)
InChIKeyOMUSPHYYJWCNOJ-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.55
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea

1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea (PubChem CID 166182090) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea
PubChem CID166182090
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea
SMILESCC1CN(C(=O)c2ccc(CNC(=O)NCc3nc4ccccc4s3)cc2)CC(C)O1
InChIInChI=1S/C23H26N4O3S/c1-15-13-27(14-16(2)30-15)22(28)18-9-7-17(8-10-18)11-24-23(29)25-12-21-26-19-5-3-4-6-20(19)31-21/h3-10,15-16H,11-14H2,1-2H3,(H2,24,25,29)
InChIKeyOMUSPHYYJWCNOJ-UHFFFAOYSA-N
XLogP3.55
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-(cyclobutylmethyl)-3-[[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]urea
CID 95225967
1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55698261
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934
(2,6-dimethylmorpholin-4-yl)-[4-[[(1-methylbenzimidazol-2-yl)methylamino]methyl]phenyl]methanone
CID 119110424
4-[(1,3-benzothiazol-2-ylmethylcarbamoylamino)methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55738595
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 47985084
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 146081496
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 56527331
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636025
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18087174
[4-(2-methyl-6-phenylmorpholine-4-carbonyl)phenyl]methylurea
CID 47914258

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea (CID 166182090) is 1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea is CC1CN(C(=O)c2ccc(CNC(=O)NCc3nc4ccccc4s3)cc2)CC(C)O1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea?
The InChIKey is OMUSPHYYJWCNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-13-27(14-16(2)30-15)22(28)18-9-7-17(8-10-18)11-24-23(29)25-12-21-26-19-5-3-4-6-20(19)31-21/h3-10,15-16H,11-14H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea has a molecular weight of 438.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]urea is sourced from PubChem (CID 166182090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).