5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one

C20H39N3O3S — CID 155183403

IUPAC5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one
SMILESCC(C)CNC1CCN(C(=O)CCC(C)CNC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C20H39N3O3S/c1-16(2)14-21-18-6-10-23(11-7-18)20(24)5-4-17(3)15-22-19-8-12-27(25,26)13-9-19/h16-19,21-22H,4-15H2,1-3H3
InChIKeyXXHAXARJISRXSU-UHFFFAOYSA-N
MW401.62 g/mol
LogP1.81
Rot. Bonds9

About 5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one

5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one (PubChem CID 155183403) has the molecular formula C20H39N3O3S and a molecular weight of 401.62 g/mol. Its IUPAC name is 5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one
PubChem CID155183403
Molecular FormulaC20H39N3O3S
Molecular Weight401.62 g/mol
Exact Mass401.27
IUPAC Name5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one
SMILESCC(C)CNC1CCN(C(=O)CCC(C)CNC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C20H39N3O3S/c1-16(2)14-21-18-6-10-23(11-7-18)20(24)5-4-17(3)15-22-19-8-12-27(25,26)13-9-19/h16-19,21-22H,4-15H2,1-3H3
InChIKeyXXHAXARJISRXSU-UHFFFAOYSA-N
XLogP1.81
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one with MolForge

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Related Compounds

2-methoxy-1-[4-(2-methylpentylamino)piperidin-1-yl]ethanone
CID 43747502
4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119562078
2-hydroxy-1-[(3R)-3-(2-methylpropylamino)pyrrolidin-1-yl]ethanone
CID 146497573
N-ethyl-4-(2-methylpropylamino)piperidine-1-carboxamide
CID 115903388
1-(azepan-1-yl)-2-[(1,1-dioxothian-4-yl)amino]ethanone
CID 43615246
1-[(3S)-3-(2-methylpropylamino)pyrrolidin-1-yl]ethanone
CID 42553313
N-[1-(5-amino-4-methylpentanoyl)piperidin-4-yl]-2-methylpropanamide
CID 82011596
ethyl 4-[(4-hydroxy-2-methylbutyl)amino]piperidine-1-carboxylate
CID 66089911
4-(2-methylbutylamino)piperidine-1-carboxamide
CID 62692212
5-(cyclohexylamino)-4-methylpentanoic acid
CID 82933568
4-[(1,1-dioxothian-4-yl)amino]butan-2-ol
CID 64910901
4-[(1,1-dioxothian-4-yl)amino]-N,N-dimethylpiperidine-1-carboxamide
CID 83260972

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one?
The IUPAC name of 5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one (CID 155183403) is 5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one is CC(C)CNC1CCN(C(=O)CCC(C)CNC2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one?
The InChIKey is XXHAXARJISRXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O3S/c1-16(2)14-21-18-6-10-23(11-7-18)20(24)5-4-17(3)15-22-19-8-12-27(25,26)13-9-19/h16-19,21-22H,4-15H2,1-3H3.
What are the key properties of 5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one?
5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one has a molecular weight of 401.62 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothian-4-yl)amino]-4-methyl-1-[4-(2-methylpropylamino)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 155183403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).