(2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide

C15H31N3OS — CID 118683066

IUPAC(2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(C)C(=O)[C@H](C)SCCCN1CCN(C)CC1
InChIInChI=1S/C15H31N3OS/c1-13(2)17(5)15(19)14(3)20-12-6-7-18-10-8-16(4)9-11-18/h13-14H,6-12H2,1-5H3/t14-/m0/s1
InChIKeyLKBMAYKCXDQKSK-AWEZNQCLSA-N
MW301.50 g/mol
LogP1.61
Rot. Bonds7

About (2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide

(2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide (PubChem CID 118683066) has the molecular formula C15H31N3OS and a molecular weight of 301.50 g/mol. Its IUPAC name is (2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide
PubChem CID118683066
Molecular FormulaC15H31N3OS
Molecular Weight301.50 g/mol
Exact Mass301.22
IUPAC Name(2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(C)C(=O)[C@H](C)SCCCN1CCN(C)CC1
InChIInChI=1S/C15H31N3OS/c1-13(2)17(5)15(19)14(3)20-12-6-7-18-10-8-16(4)9-11-18/h13-14H,6-12H2,1-5H3/t14-/m0/s1
InChIKeyLKBMAYKCXDQKSK-AWEZNQCLSA-N
XLogP1.61
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 51.61
H-Bond Donors ≤ 50
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 (2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide (CID 118683066) is (2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide is CC(C)N(C)C(=O)[C@H](C)SCCCN1CCN(C)CC1.
What is the InChIKey of (2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide?
The InChIKey is LKBMAYKCXDQKSK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H31N3OS/c1-13(2)17(5)15(19)14(3)20-12-6-7-18-10-8-16(4)9-11-18/h13-14H,6-12H2,1-5H3/t14-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide?
(2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide has a molecular weight of 301.50 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 118683066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).