N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine

C20H23N3OS — CID 60592256

IUPACN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(C(CNc2nc3ccccc3s2)N2CCCC2)cc1
InChIInChI=1S/C20H23N3OS/c1-24-16-10-8-15(9-11-16)18(23-12-4-5-13-23)14-21-20-22-17-6-2-3-7-19(17)25-20/h2-3,6-11,18H,4-5,12-14H2,1H3,(H,21,22)
InChIKeyXKLAWRCMZITWSH-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.55
Rot. Bonds6

About N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine

N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine (PubChem CID 60592256) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine
PubChem CID60592256
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(C(CNc2nc3ccccc3s2)N2CCCC2)cc1
InChIInChI=1S/C20H23N3OS/c1-24-16-10-8-15(9-11-16)18(23-12-4-5-13-23)14-21-20-22-17-6-2-3-7-19(17)25-20/h2-3,6-11,18H,4-5,12-14H2,1H3,(H,21,22)
InChIKeyXKLAWRCMZITWSH-UHFFFAOYSA-N
XLogP4.55
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-1,3-benzothiazol-2-amine
CID 60506241
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(trifluoromethyl)quinolin-4-amine
CID 71899470
N-(2-methyl-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 47283339
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914147
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]quinoline-2-carboxamide
CID 41411203
1-[1-(4-methoxyphenyl)-2-phenylethyl]pyrrolidine
CID 101409454
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914146
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenoxyacetamide
CID 27771479
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 76857028
(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-phenylacetamide
CID 33473833
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 4798081
2-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 51169275

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine (CID 60592256) is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine is COc1ccc(C(CNc2nc3ccccc3s2)N2CCCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine?
The InChIKey is XKLAWRCMZITWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-24-16-10-8-15(9-11-16)18(23-12-4-5-13-23)14-21-20-22-17-6-2-3-7-19(17)25-20/h2-3,6-11,18H,4-5,12-14H2,1H3,(H,21,22).
What are the key properties of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine?
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine has a molecular weight of 353.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 60592256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).