N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide

C18H28N4O4S2 — CID 55625846

IUPACN-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide
SMILESCSc1ccccc1NC(=O)CCN1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H28N4O4S2/c1-27-17-5-3-2-4-16(17)19-18(23)6-7-20-8-10-21(11-9-20)28(24,25)22-12-14-26-15-13-22/h2-5H,6-15H2,1H3,(H,19,23)
InChIKeyRYVGDYNCAQIFSP-UHFFFAOYSA-N
MW428.58 g/mol
LogP0.93
Rot. Bonds7

About N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide

N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide (PubChem CID 55625846) has the molecular formula C18H28N4O4S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide
PubChem CID55625846
Molecular FormulaC18H28N4O4S2
Molecular Weight428.58 g/mol
Exact Mass428.16
IUPAC NameN-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide
SMILESCSc1ccccc1NC(=O)CCN1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H28N4O4S2/c1-27-17-5-3-2-4-16(17)19-18(23)6-7-20-8-10-21(11-9-20)28(24,25)22-12-14-26-15-13-22/h2-5H,6-15H2,1H3,(H,19,23)
InChIKeyRYVGDYNCAQIFSP-UHFFFAOYSA-N
XLogP0.93
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 24589387
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide
CID 55682674
3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10697396
N-(2-fluorophenyl)-3-morpholin-4-ylpropanamide
CID 575001
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 30738035
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 111543866
N-(2-aminophenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 55151809
3-morpholin-4-yl-N-[5-(3-morpholin-4-ylpropanoylamino)-9,10-dioxoanthracen-1-yl]propanamide
CID 10815829
3-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 109027170
N-(2-morpholin-4-ylphenyl)-3-piperidin-1-ylpropanamide
CID 110688369
3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10578002

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide (CID 55625846) is N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide is CSc1ccccc1NC(=O)CCN1CCN(S(=O)(=O)N2CCOCC2)CC1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide?
The InChIKey is RYVGDYNCAQIFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S2/c1-27-17-5-3-2-4-16(17)19-18(23)6-7-20-8-10-21(11-9-20)28(24,25)22-12-14-26-15-13-22/h2-5H,6-15H2,1H3,(H,19,23).
What are the key properties of N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide?
N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide has a molecular weight of 428.58 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide is sourced from PubChem (CID 55625846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).