3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide

C16H31N3OS — CID 134506052

IUPAC3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide
SMILESCSN1CCC(CN2CCCC2)(NC(=O)CC(C)C)CC1
InChIInChI=1S/C16H31N3OS/c1-14(2)12-15(20)17-16(13-18-8-4-5-9-18)6-10-19(21-3)11-7-16/h14H,4-13H2,1-3H3,(H,17,20)
InChIKeyAFMSIYKOKYQLBM-UHFFFAOYSA-N
MW313.51 g/mol
LogP2.36
Rot. Bonds6

About 3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide

3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide (PubChem CID 134506052) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide
PubChem CID134506052
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide
SMILESCSN1CCC(CN2CCCC2)(NC(=O)CC(C)C)CC1
InChIInChI=1S/C16H31N3OS/c1-14(2)12-15(20)17-16(13-18-8-4-5-9-18)6-10-19(21-3)11-7-16/h14H,4-13H2,1-3H3,(H,17,20)
InChIKeyAFMSIYKOKYQLBM-UHFFFAOYSA-N
XLogP2.36
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[4-(hydroxymethyl)-1-methylpiperidin-4-yl]-3-methylbutanamide
CID 142326915
2-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]oxolane-2-carboxamide
CID 131936232
3-methyl-N-[1-(trifluoromethyl)cyclopropyl]butanamide
CID 176873148
2-cyclopropyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetamide
CID 134505539
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-methylbutanamide
CID 62527367
N-[4-(chloromethyl)oxan-4-yl]-3-methylbutanamide
CID 106300477
N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide
CID 106300984
N-[1-(disulfanyl)-4-(morpholin-4-ylmethyl)piperidin-4-yl]-3,3,3-trifluoropropanamide
CID 134557478
1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-(2-methylpropyl)urea
CID 134434518
N-[4-(morpholin-4-ylmethyl)-1-sulfanylpiperidin-4-yl]propanamide
CID 134515016
N-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-2,3-dimethylbutanamide
CID 134435220
2-(1-hydroxycyclopentyl)-N-(1-piperidin-1-ylpropan-2-yl)acetamide
CID 111430549

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide?
The IUPAC name of 3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide (CID 134506052) is 3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide?
The canonical SMILES for 3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide is CSN1CCC(CN2CCCC2)(NC(=O)CC(C)C)CC1.
What is the InChIKey of 3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide?
The InChIKey is AFMSIYKOKYQLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-14(2)12-15(20)17-16(13-18-8-4-5-9-18)6-10-19(21-3)11-7-16/h14H,4-13H2,1-3H3,(H,17,20).
What are the key properties of 3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide?
3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide has a molecular weight of 313.51 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-methylsulfanyl-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 134506052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).