N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

C28H38N6O2S — CID 71449211

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCCCN(CCC1CCC(NC(=O)c2cccc(-c3noc(C)n3)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38N6O2S/c1-3-14-34(23-11-12-24-25(17-23)37-28(29)32-24)15-13-19-7-9-22(10-8-19)31-27(35)21-6-4-5-20(16-21)26-30-18(2)36-33-26/h4-6,16,19,22-23H,3,7-15,17H2,1-2H3,(H2,29,32)(H,31,35)/t19?,22?,23-/m0/s1
InChIKeySHUPLKKPJACSQI-HXJXPZHGSA-N
MW522.72 g/mol
LogP5.03
Rot. Bonds9

About N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 71449211) has the molecular formula C28H38N6O2S and a molecular weight of 522.72 g/mol. Its IUPAC name is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID71449211
Molecular FormulaC28H38N6O2S
Molecular Weight522.72 g/mol
Exact Mass522.28
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCCCN(CCC1CCC(NC(=O)c2cccc(-c3noc(C)n3)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38N6O2S/c1-3-14-34(23-11-12-24-25(17-23)37-28(29)32-24)15-13-19-7-9-22(10-8-19)31-27(35)21-6-4-5-20(16-21)26-30-18(2)36-33-26/h4-6,16,19,22-23H,3,7-15,17H2,1-2H3,(H2,29,32)(H,31,35)/t19?,22?,23-/m0/s1
InChIKeySHUPLKKPJACSQI-HXJXPZHGSA-N
XLogP5.03
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide (CID 71449211) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide is CCCN(CCC1CCC(NC(=O)c2cccc(-c3noc(C)n3)c2)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is SHUPLKKPJACSQI-HXJXPZHGSA-N. The full InChI is InChI=1S/C28H38N6O2S/c1-3-14-34(23-11-12-24-25(17-23)37-28(29)32-24)15-13-19-7-9-22(10-8-19)31-27(35)21-6-4-5-20(16-21)26-30-18(2)36-33-26/h4-6,16,19,22-23H,3,7-15,17H2,1-2H3,(H2,29,32)(H,31,35)/t19?,22?,23-/m0/s1.
What are the key properties of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 522.72 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 71449211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).