1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone

C19H23N3O4S2 — CID 110829610

IUPAC1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
SMILESO=C(CNc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H23N3O4S2/c23-17(13-20-19-21-16-6-1-2-7-18(16)27-19)14-4-3-5-15(12-14)28(24,25)22-8-10-26-11-9-22/h3-5,12H,1-2,6-11,13H2,(H,20,21)
InChIKeyYPZHZIZCMSNODK-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.34
Rot. Bonds6

About 1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone

1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone (PubChem CID 110829610) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
PubChem CID110829610
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
SMILESO=C(CNc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H23N3O4S2/c23-17(13-20-19-21-16-6-1-2-7-18(16)27-19)14-4-3-5-15(12-14)28(24,25)22-8-10-26-11-9-22/h3-5,12H,1-2,6-11,13H2,(H,20,21)
InChIKeyYPZHZIZCMSNODK-UHFFFAOYSA-N
XLogP2.34
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone
CID 110829196
1-(3-morpholin-4-ylsulfonylphenyl)-2-(1,3-thiazol-2-ylamino)ethanone
CID 110824781
2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 110829489
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
ethyl 2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-benzothiazole-6-carboxylate
CID 110829557
2-(2,6-dimethylanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824761
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 9438598
2-methylpropyl 4-methyl-2-[[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 110829506
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
CID 110829148
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2388087
2-(benzylamino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824752
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829001

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
The IUPAC name of 1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone (CID 110829610) is 1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone.
What is the SMILES notation for 1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
The canonical SMILES for 1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone is O=C(CNc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
The InChIKey is YPZHZIZCMSNODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c23-17(13-20-19-21-16-6-1-2-7-18(16)27-19)14-4-3-5-15(12-14)28(24,25)22-8-10-26-11-9-22/h3-5,12H,1-2,6-11,13H2,(H,20,21).
What are the key properties of 1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone?
1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone has a molecular weight of 421.54 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylsulfonylphenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethanone is sourced from PubChem (CID 110829610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).