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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Related Compounds

4,4-dimethyl-1-(2-piperidin-4-yloxyethyl)piperidine
CID 63903619
2-(3-piperidin-4-yloxypropyl)-2-azaspiro[3.3]heptane
CID 79678748
2-(3-piperidin-4-yloxypropyl)-2-azaspiro[3.6]decane
CID 79677564
4-[3-(2,5-dihydropyrrol-1-yl)propoxy]piperidine
CID 65418148
4-(3-piperidin-4-yloxypropyl)-1,4-thiazinane 1,1-dioxide
CID 63871035
3-methyl-1-(3-piperidin-4-yloxypropyl)piperidine
CID 63904524
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine
CID 107456029
3-methoxy-1-(3-piperidin-4-yloxypropyl)piperidine
CID 102963853
1-[3-(1-methylazetidin-3-yl)oxypropyl]piperazine
CID 146420488
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethylbutan-1-amine
CID 107453618
N,N,4-trimethyl-1-(3-piperidin-4-yloxypropyl)pyrrolidin-3-amine
CID 81464896
7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane
CID 107455301

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).