tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate

C27H31N5O5S2 — CID 89034864

IUPACtert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC=C(CCNC(=O)Nc2nc3ccc(-c4cccc(S(C)(=O)=O)c4)cc3s2)C=N1
InChIInChI=1S/C27H31N5O5S2/c1-27(2,3)37-26(34)31-23-11-8-17(16-29-23)12-13-28-24(33)32-25-30-21-10-9-19(15-22(21)38-25)18-6-5-7-20(14-18)39(4,35)36/h5-10,14-16,23H,11-13H2,1-4H3,(H,31,34)(H2,28,30,32,33)
InChIKeyPYKUDNJXYIEXIE-UHFFFAOYSA-N
MW569.71 g/mol
LogP5.13
Rot. Bonds7

About tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate

tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate (PubChem CID 89034864) has the molecular formula C27H31N5O5S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate
PubChem CID89034864
Molecular FormulaC27H31N5O5S2
Molecular Weight569.71 g/mol
Exact Mass569.18
IUPAC Nametert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC=C(CCNC(=O)Nc2nc3ccc(-c4cccc(S(C)(=O)=O)c4)cc3s2)C=N1
InChIInChI=1S/C27H31N5O5S2/c1-27(2,3)37-26(34)31-23-11-8-17(16-29-23)12-13-28-24(33)32-25-30-21-10-9-19(15-22(21)38-25)18-6-5-7-20(14-18)39(4,35)36/h5-10,14-16,23H,11-13H2,1-4H3,(H,31,34)(H2,28,30,32,33)
InChIKeyPYKUDNJXYIEXIE-UHFFFAOYSA-N
XLogP5.13
TPSA138.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]-3-(1-pyridin-2-ylpropan-2-yl)urea
CID 91110886
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
N-[6-[3-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 87563994
1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 89034251
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate
CID 86598447
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(5-methylsulfonyl-2,3-dihydropyridin-3-yl)-1,3-benzothiazol-2-yl]urea
CID 90890970
2-(4-methylpiperazin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 3229460
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422705
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate (CID 89034864) is tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate is CC(C)(C)OC(=O)NC1CC=C(CCNC(=O)Nc2nc3ccc(-c4cccc(S(C)(=O)=O)c4)cc3s2)C=N1.
What is the InChIKey of tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate?
The InChIKey is PYKUDNJXYIEXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S2/c1-27(2,3)37-26(34)31-23-11-8-17(16-29-23)12-13-28-24(33)32-25-30-21-10-9-19(15-22(21)38-25)18-6-5-7-20(14-18)39(4,35)36/h5-10,14-16,23H,11-13H2,1-4H3,(H,31,34)(H2,28,30,32,33).
What are the key properties of tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate?
tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate has a molecular weight of 569.71 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[[6-(3-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-2,3-dihydropyridin-2-yl]carbamate is sourced from PubChem (CID 89034864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).