4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline

C18H22N2S — CID 114818597

IUPAC4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline
SMILESNc1ccc(Cc2nc3c(s2)CC2(CCCC2)CC3)cc1
InChIInChI=1S/C18H22N2S/c19-14-5-3-13(4-6-14)11-17-20-15-7-10-18(8-1-2-9-18)12-16(15)21-17/h3-6H,1-2,7-12,19H2
InChIKeyMYINEJDFTYVPMB-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.37
Rot. Bonds2

About 4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline

4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline (PubChem CID 114818597) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline
PubChem CID114818597
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline
SMILESNc1ccc(Cc2nc3c(s2)CC2(CCCC2)CC3)cc1
InChIInChI=1S/C18H22N2S/c19-14-5-3-13(4-6-14)11-17-20-15-7-10-18(8-1-2-9-18)12-16(15)21-17/h3-6H,1-2,7-12,19H2
InChIKeyMYINEJDFTYVPMB-UHFFFAOYSA-N
XLogP4.37
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline?
The IUPAC name of 4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline (CID 114818597) is 4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline.
What is the SMILES notation for 4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline?
The canonical SMILES for 4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline is Nc1ccc(Cc2nc3c(s2)CC2(CCCC2)CC3)cc1.
What is the InChIKey of 4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline?
The InChIKey is MYINEJDFTYVPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c19-14-5-3-13(4-6-14)11-17-20-15-7-10-18(8-1-2-9-18)12-16(15)21-17/h3-6H,1-2,7-12,19H2.
What are the key properties of 4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline?
4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline has a molecular weight of 298.45 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclopentane]-2-ylmethyl)aniline is sourced from PubChem (CID 114818597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).