4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C20H25N3O4S2 — CID 41072387

IUPAC4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CCCC4)cc2)C[C@@H](C)O1
InChIInChI=1S/C20H25N3O4S2/c1-13-11-23(12-14(2)27-13)29(25,26)16-9-7-15(8-10-16)19(24)22-20-21-17-5-3-4-6-18(17)28-20/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,21,22,24)/t13-,14-/m1/s1
InChIKeyOXUCQDHFNXTMED-ZIAGYGMSSA-N
MW435.57 g/mol
LogP3.07
Rot. Bonds4

About 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41072387) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID41072387
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CCCC4)cc2)C[C@@H](C)O1
InChIInChI=1S/C20H25N3O4S2/c1-13-11-23(12-14(2)27-13)29(25,26)16-9-7-15(8-10-16)19(24)22-20-21-17-5-3-4-6-18(17)28-20/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,21,22,24)/t13-,14-/m1/s1
InChIKeyOXUCQDHFNXTMED-ZIAGYGMSSA-N
XLogP3.07
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 22581327
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 27486484
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 2088924
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 5062728
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4064782
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41101367
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 5175673
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 2308187
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5055376
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;hydrochloride
CID 44975817
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 26883698
methyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23850802

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 41072387) is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)CCCC4)cc2)C[C@@H](C)O1.
What is the InChIKey of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is OXUCQDHFNXTMED-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-13-11-23(12-14(2)27-13)29(25,26)16-9-7-15(8-10-16)19(24)22-20-21-17-5-3-4-6-18(17)28-20/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,21,22,24)/t13-,14-/m1/s1.
What are the key properties of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 435.57 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41072387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).