N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide

C18H23BrN2OS — CID 43989493

IUPACN-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nc3c(Br)cccc3s2)CC1
InChIInChI=1S/C18H23BrN2OS/c1-2-3-5-12-8-10-13(11-9-12)17(22)21-18-20-16-14(19)6-4-7-15(16)23-18/h4,6-7,12-13H,2-3,5,8-11H2,1H3,(H,20,21,22)
InChIKeyDJIDOQGWMNCPRH-UHFFFAOYSA-N
MW395.37 g/mol
LogP5.99
Rot. Bonds5

About N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide

N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide (PubChem CID 43989493) has the molecular formula C18H23BrN2OS and a molecular weight of 395.37 g/mol. Its IUPAC name is N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide
PubChem CID43989493
Molecular FormulaC18H23BrN2OS
Molecular Weight395.37 g/mol
Exact Mass394.07
IUPAC NameN-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nc3c(Br)cccc3s2)CC1
InChIInChI=1S/C18H23BrN2OS/c1-2-3-5-12-8-10-13(11-9-12)17(22)21-18-20-16-14(19)6-4-7-15(16)23-18/h4,6-7,12-13H,2-3,5,8-11H2,1H3,(H,20,21,22)
InChIKeyDJIDOQGWMNCPRH-UHFFFAOYSA-N
XLogP5.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide?
The IUPAC name of N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide (CID 43989493) is N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2nc3c(Br)cccc3s2)CC1.
What is the InChIKey of N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide?
The InChIKey is DJIDOQGWMNCPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2OS/c1-2-3-5-12-8-10-13(11-9-12)17(22)21-18-20-16-14(19)6-4-7-15(16)23-18/h4,6-7,12-13H,2-3,5,8-11H2,1H3,(H,20,21,22).
What are the key properties of N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide?
N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide has a molecular weight of 395.37 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1,3-benzothiazol-2-yl)-4-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 43989493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).