3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide

C15H30N2O2S — CID 134703928

IUPAC3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide
SMILESCC(C)CN1CCCN(CCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H30N2O2S/c1-14(2)12-17-7-3-6-16(9-10-17)8-4-15-5-11-20(18,19)13-15/h14-15H,3-13H2,1-2H3
InChIKeyWZVVTLVMQMWFHI-UHFFFAOYSA-N
MW302.48 g/mol
LogP1.47
Rot. Bonds5

About 3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide

3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide (PubChem CID 134703928) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is 3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide
PubChem CID134703928
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC Name3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide
SMILESCC(C)CN1CCCN(CCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H30N2O2S/c1-14(2)12-17-7-3-6-16(9-10-17)8-4-15-5-11-20(18,19)13-15/h14-15H,3-13H2,1-2H3
InChIKeyWZVVTLVMQMWFHI-UHFFFAOYSA-N
XLogP1.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1,4-diazepan-1-yl)ethyl]thiolane 1,1-dioxide
CID 131900132
1-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-4-(2-methylpropyl)piperazine
CID 167538514
1-methyl-4-(2-methylpropyl)-1,4-diazepane
CID 58719890
N-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)piperidin-4-amine
CID 103718870
1-[3-(1-methylpiperidin-4-yl)propyl]-4-(2-methylpropyl)piperazine
CID 156885357
[4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 137335965
3-[5-[2-(1,1-dioxothiolan-3-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56886357
3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 95874695
1-(2-methylpropyl)-4-(2-piperidin-2-ylethyl)piperazine
CID 62777599
1-methyl-4-(2-methylpropyl)piperazine
CID 20562082
3-(1,1-dioxothiolan-3-yl)-N-(propan-2-ylsulfamoyl)propan-1-amine
CID 110610699
1-(2-methylpropyl)piperidine;1-(2-methylpropyl)pyrrolidine
CID 159983719

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide (CID 134703928) is 3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide is CC(C)CN1CCCN(CCC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide?
The InChIKey is WZVVTLVMQMWFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-14(2)12-17-7-3-6-16(9-10-17)8-4-15-5-11-20(18,19)13-15/h14-15H,3-13H2,1-2H3.
What are the key properties of 3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide?
3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide has a molecular weight of 302.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethyl]thiolane 1,1-dioxide is sourced from PubChem (CID 134703928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).