[2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate

C25H31N3O4S — CID 67120203

IUPAC[2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate
SMILESNC(=O)OC(CCNC1CCCCC1)(Cc1ccccc1)Cc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C25H31N3O4S/c26-23(30)32-25(15-17-7-3-1-4-8-17,13-14-27-19-9-5-2-6-10-19)16-18-11-12-20(29)21-22(18)33-24(31)28-21/h1,3-4,7-8,11-12,19,27,29H,2,5-6,9-10,13-16H2,(H2,26,30)(H,28,31)
InChIKeyIIELFSGEYPOSSA-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.23
Rot. Bonds9

About [2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate

[2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate (PubChem CID 67120203) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is [2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate.

Molecular Properties

Compound Name[2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate
PubChem CID67120203
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name[2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate
SMILESNC(=O)OC(CCNC1CCCCC1)(Cc1ccccc1)Cc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C25H31N3O4S/c26-23(30)32-25(15-17-7-3-1-4-8-17,13-14-27-19-9-5-2-6-10-19)16-18-11-12-20(29)21-22(18)33-24(31)28-21/h1,3-4,7-8,11-12,19,27,29H,2,5-6,9-10,13-16H2,(H2,26,30)(H,28,31)
InChIKeyIIELFSGEYPOSSA-UHFFFAOYSA-N
XLogP4.23
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate?
The IUPAC name of [2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate (CID 67120203) is [2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate.
What is the SMILES notation for [2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate?
The canonical SMILES for [2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate is NC(=O)OC(CCNC1CCCCC1)(Cc1ccccc1)Cc1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of [2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate?
The InChIKey is IIELFSGEYPOSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c26-23(30)32-25(15-17-7-3-1-4-8-17,13-14-27-19-9-5-2-6-10-19)16-18-11-12-20(29)21-22(18)33-24(31)28-21/h1,3-4,7-8,11-12,19,27,29H,2,5-6,9-10,13-16H2,(H2,26,30)(H,28,31).
What are the key properties of [2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate?
[2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate has a molecular weight of 469.61 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-(cyclohexylamino)-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butan-2-yl] carbamate is sourced from PubChem (CID 67120203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).