7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane

C15H30N2OS — CID 107456139

IUPAC7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane
SMILESCC1(C)CCN(CCCOC2CCNCC2)CCS1
InChIInChI=1S/C15H30N2OS/c1-15(2)6-10-17(11-13-19-15)9-3-12-18-14-4-7-16-8-5-14/h14,16H,3-13H2,1-2H3
InChIKeyAGTCSPJRMKUQNT-UHFFFAOYSA-N
MW286.49 g/mol
LogP2.36
Rot. Bonds5

About 7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane

7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane (PubChem CID 107456139) has the molecular formula C15H30N2OS and a molecular weight of 286.49 g/mol. Its IUPAC name is 7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane.

Molecular Properties

Compound Name7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane
PubChem CID107456139
Molecular FormulaC15H30N2OS
Molecular Weight286.49 g/mol
Exact Mass286.21
IUPAC Name7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane
SMILESCC1(C)CCN(CCCOC2CCNCC2)CCS1
InChIInChI=1S/C15H30N2OS/c1-15(2)6-10-17(11-13-19-15)9-3-12-18-14-4-7-16-8-5-14/h14,16H,3-13H2,1-2H3
InChIKeyAGTCSPJRMKUQNT-UHFFFAOYSA-N
XLogP2.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane?
The IUPAC name of 7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane (CID 107456139) is 7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane.
What is the SMILES notation for 7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane?
The canonical SMILES for 7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane is CC1(C)CCN(CCCOC2CCNCC2)CCS1.
What is the InChIKey of 7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane?
The InChIKey is AGTCSPJRMKUQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2OS/c1-15(2)6-10-17(11-13-19-15)9-3-12-18-14-4-7-16-8-5-14/h14,16H,3-13H2,1-2H3.
What are the key properties of 7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane?
7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane has a molecular weight of 286.49 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(3-piperidin-4-yloxypropyl)-1,4-thiazepane is sourced from PubChem (CID 107456139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).