(2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide

C18H26ClN5O3S — CID 97184931

IUPAC(2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide
SMILESCSCC[C@H](NC(N)=O)C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN5O3S/c1-28-11-6-14(22-18(21)27)17(26)24-9-7-23(8-10-24)15(16(20)25)12-2-4-13(19)5-3-12/h2-5,14-15H,6-11H2,1H3,(H2,20,25)(H3,21,22,27)/t14-,15+/m0/s1
InChIKeyIVSOMVRTEUSVOL-LSDHHAIUSA-N
MW427.96 g/mol
LogP0.80
Rot. Bonds8

About (2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide

(2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide (PubChem CID 97184931) has the molecular formula C18H26ClN5O3S and a molecular weight of 427.96 g/mol. Its IUPAC name is (2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide
PubChem CID97184931
Molecular FormulaC18H26ClN5O3S
Molecular Weight427.96 g/mol
Exact Mass427.14
IUPAC Name(2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide
SMILESCSCC[C@H](NC(N)=O)C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN5O3S/c1-28-11-6-14(22-18(21)27)17(26)24-9-7-23(8-10-24)15(16(20)25)12-2-4-13(19)5-3-12/h2-5,14-15H,6-11H2,1H3,(H2,20,25)(H3,21,22,27)/t14-,15+/m0/s1
InChIKeyIVSOMVRTEUSVOL-LSDHHAIUSA-N
XLogP0.80
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide with MolForge

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Related Compounds

[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 22108152
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348
[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262573
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9496577
[(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 8892802
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55369459
[1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 55341498
[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea
CID 56537505
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of (2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide (CID 97184931) is (2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for (2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for (2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide is CSCC[C@H](NC(N)=O)C(=O)N1CCN([C@@H](C(N)=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide?
The InChIKey is IVSOMVRTEUSVOL-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H26ClN5O3S/c1-28-11-6-14(22-18(21)27)17(26)24-9-7-23(8-10-24)15(16(20)25)12-2-4-13(19)5-3-12/h2-5,14-15H,6-11H2,1H3,(H2,20,25)(H3,21,22,27)/t14-,15+/m0/s1.
What are the key properties of (2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide?
(2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide has a molecular weight of 427.96 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 97184931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).