2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide

C14H27N3OS — CID 103134287

IUPAC2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide
SMILESCC1CCC(CN2CCN(C(C)(C)C(N)=S)CC2)O1
InChIInChI=1S/C14H27N3OS/c1-11-4-5-12(18-11)10-16-6-8-17(9-7-16)14(2,3)13(15)19/h11-12H,4-10H2,1-3H3,(H2,15,19)
InChIKeyPFOTWWDMOZMSSO-UHFFFAOYSA-N
MW285.46 g/mol
LogP1.24
Rot. Bonds4

About 2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide

2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide (PubChem CID 103134287) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide
PubChem CID103134287
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide
SMILESCC1CCC(CN2CCN(C(C)(C)C(N)=S)CC2)O1
InChIInChI=1S/C14H27N3OS/c1-11-4-5-12(18-11)10-16-6-8-17(9-7-16)14(2,3)13(15)19/h11-12H,4-10H2,1-3H3,(H2,15,19)
InChIKeyPFOTWWDMOZMSSO-UHFFFAOYSA-N
XLogP1.24
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]acetic acid
CID 82839087
2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetamide
CID 63342621
4-methyl-1-[(5-methyloxolan-2-yl)methyl]piperidin-4-ol
CID 103137665
(3R,4S)-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine-3,4-diol
CID 103137660
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-methylpropanethioamide
CID 63342755
4-(bromomethyl)-1-[(5-methyloxolan-2-yl)methyl]piperidine
CID 103139885
1-[(5-methyloxolan-2-yl)methyl]piperidine-3-carboximidamide
CID 103134708
1-[(5-methyloxolan-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 103136020
2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanenitrile
CID 103134211
methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate
CID 55201221
(3S)-1-[(5-methyloxolan-2-yl)methyl]piperidin-3-ol
CID 107225929
2-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanethioamide
CID 63342451

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide (CID 103134287) is 2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide is CC1CCC(CN2CCN(C(C)(C)C(N)=S)CC2)O1.
What is the InChIKey of 2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide?
The InChIKey is PFOTWWDMOZMSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-11-4-5-12(18-11)10-16-6-8-17(9-7-16)14(2,3)13(15)19/h11-12H,4-10H2,1-3H3,(H2,15,19).
What are the key properties of 2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide?
2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide has a molecular weight of 285.46 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 103134287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).