2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

C18H30N2S — CID 65398906

IUPAC2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCCNC1CC(C)(C)Cc2nc(C3CCCCCC3)sc21
InChIInChI=1S/C18H30N2S/c1-4-19-14-11-18(2,3)12-15-16(14)21-17(20-15)13-9-7-5-6-8-10-13/h13-14,19H,4-12H2,1-3H3
InChIKeyDQABDCGQIZLWLC-UHFFFAOYSA-N
MW306.52 g/mol
LogP5.20
Rot. Bonds3

About 2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (PubChem CID 65398906) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is 2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
PubChem CID65398906
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC Name2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCCNC1CC(C)(C)Cc2nc(C3CCCCCC3)sc21
InChIInChI=1S/C18H30N2S/c1-4-19-14-11-18(2,3)12-15-16(14)21-17(20-15)13-9-7-5-6-8-10-13/h13-14,19H,4-12H2,1-3H3
InChIKeyDQABDCGQIZLWLC-UHFFFAOYSA-N
XLogP5.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The IUPAC name of 2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (CID 65398906) is 2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is CCNC1CC(C)(C)Cc2nc(C3CCCCCC3)sc21.
What is the InChIKey of 2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The InChIKey is DQABDCGQIZLWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-4-19-14-11-18(2,3)12-15-16(14)21-17(20-15)13-9-7-5-6-8-10-13/h13-14,19H,4-12H2,1-3H3.
What are the key properties of 2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine has a molecular weight of 306.52 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is sourced from PubChem (CID 65398906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).