6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine

C22H26ClN3O2S — CID 46882516

IUPAC6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4s3)CC2)ccc1OC
InChIInChI=1S/C22H26ClN3O2S/c1-3-28-20-12-15(4-7-19(20)27-2)14-26-10-8-17(9-11-26)24-22-25-18-6-5-16(23)13-21(18)29-22/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H,24,25)
InChIKeyKHIPONGBEAENSB-UHFFFAOYSA-N
MW431.99 g/mol
LogP5.43
Rot. Bonds7

About 6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine

6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 46882516) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID46882516
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4s3)CC2)ccc1OC
InChIInChI=1S/C22H26ClN3O2S/c1-3-28-20-12-15(4-7-19(20)27-2)14-26-10-8-17(9-11-26)24-22-25-18-6-5-16(23)13-21(18)29-22/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H,24,25)
InChIKeyKHIPONGBEAENSB-UHFFFAOYSA-N
XLogP5.43
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.99
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine (CID 46882516) is 6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4s3)CC2)ccc1OC.
What is the InChIKey of 6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is KHIPONGBEAENSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-3-28-20-12-15(4-7-19(20)27-2)14-26-10-8-17(9-11-26)24-22-25-18-6-5-16(23)13-21(18)29-22/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H,24,25).
What are the key properties of 6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 431.99 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 46882516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).