N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide

C19H24N2OS — CID 173185653

IUPACN-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(C3=CCC(C(C)(C)C)CC3)ccc2s1
InChIInChI=1S/C19H24N2OS/c1-12(22)20-18-21-16-11-14(7-10-17(16)23-18)13-5-8-15(9-6-13)19(2,3)4/h5,7,10-11,15H,6,8-9H2,1-4H3,(H,20,21,22)
InChIKeyPPKIEJBUIIDCCP-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.48
Rot. Bonds2

About N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide

N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 173185653) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID173185653
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC NameN-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(C3=CCC(C(C)(C)C)CC3)ccc2s1
InChIInChI=1S/C19H24N2OS/c1-12(22)20-18-21-16-11-14(7-10-17(16)23-18)13-5-8-15(9-6-13)19(2,3)4/h5,7,10-11,15H,6,8-9H2,1-4H3,(H,20,21,22)
InChIKeyPPKIEJBUIIDCCP-UHFFFAOYSA-N
XLogP5.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide (CID 173185653) is N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2cc(C3=CCC(C(C)(C)C)CC3)ccc2s1.
What is the InChIKey of N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is PPKIEJBUIIDCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-12(22)20-18-21-16-11-14(7-10-17(16)23-18)13-5-8-15(9-6-13)19(2,3)4/h5,7,10-11,15H,6,8-9H2,1-4H3,(H,20,21,22).
What are the key properties of N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide?
N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 328.48 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-tert-butylcyclohexen-1-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 173185653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).