2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine

C16H32N2S — CID 79855942

IUPAC2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine
SMILESCCCNC1C(CN2CCCSCC2)CCC1(C)C
InChIInChI=1S/C16H32N2S/c1-4-8-17-15-14(6-7-16(15,2)3)13-18-9-5-11-19-12-10-18/h14-15,17H,4-13H2,1-3H3
InChIKeyVBZJCXMVDJPMDW-UHFFFAOYSA-N
MW284.51 g/mol
LogP3.23
Rot. Bonds5

About 2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine

2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine (PubChem CID 79855942) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is 2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine
PubChem CID79855942
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC Name2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine
SMILESCCCNC1C(CN2CCCSCC2)CCC1(C)C
InChIInChI=1S/C16H32N2S/c1-4-8-17-15-14(6-7-16(15,2)3)13-18-9-5-11-19-12-10-18/h14-15,17H,4-13H2,1-3H3
InChIKeyVBZJCXMVDJPMDW-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine?
The IUPAC name of 2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine (CID 79855942) is 2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine.
What is the SMILES notation for 2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine?
The canonical SMILES for 2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine is CCCNC1C(CN2CCCSCC2)CCC1(C)C.
What is the InChIKey of 2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine?
The InChIKey is VBZJCXMVDJPMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-4-8-17-15-14(6-7-16(15,2)3)13-18-9-5-11-19-12-10-18/h14-15,17H,4-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine?
2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine has a molecular weight of 284.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-propyl-5-(1,4-thiazepan-4-ylmethyl)cyclopentan-1-amine is sourced from PubChem (CID 79855942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).