1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide

C22H30Cl2N2O4S — CID 163473563

IUPAC1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)CC1)C(O)O
InChIInChI=1S/C22H30Cl2N2O4S/c1-4-13(2)20(22(29)30)25-21(28)15-9-11-26(12-10-15)17(27)8-6-14-5-7-16(31-3)19(24)18(14)23/h5-8,13,15,20,22,29-30H,4,9-12H2,1-3H3,(H,25,28)/b8-6+/t13-,20-/m0/s1
InChIKeyBYORZUQZMIUOHD-FASZTBRTSA-N
MW489.47 g/mol
LogP3.81
Rot. Bonds8

About 1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide

1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide (PubChem CID 163473563) has the molecular formula C22H30Cl2N2O4S and a molecular weight of 489.47 g/mol. Its IUPAC name is 1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide
PubChem CID163473563
Molecular FormulaC22H30Cl2N2O4S
Molecular Weight489.47 g/mol
Exact Mass488.13
IUPAC Name1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)CC1)C(O)O
InChIInChI=1S/C22H30Cl2N2O4S/c1-4-13(2)20(22(29)30)25-21(28)15-9-11-26(12-10-15)17(27)8-6-14-5-7-16(31-3)19(24)18(14)23/h5-8,13,15,20,22,29-30H,4,9-12H2,1-3H3,(H,25,28)/b8-6+/t13-,20-/m0/s1
InChIKeyBYORZUQZMIUOHD-FASZTBRTSA-N
XLogP3.81
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 11655826
methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate
CID 143005537
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 11649416
methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate
CID 91438921
(2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70339361
2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11697646
(2S)-3-(3-benzylimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70338525
methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate
CID 70338693
methyl (2S)-3-[1-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 70339232
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11677290
(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 59990449
methyl (2S)-3-(1-benzyl-4,5-dihydroimidazol-4-yl)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]azetidine-3-carbonyl]amino]propanoate
CID 70339210

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide (CID 163473563) is 1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide is CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)/C=C/c2ccc(SC)c(Cl)c2Cl)CC1)C(O)O.
What is the InChIKey of 1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide?
The InChIKey is BYORZUQZMIUOHD-FASZTBRTSA-N. The full InChI is InChI=1S/C22H30Cl2N2O4S/c1-4-13(2)20(22(29)30)25-21(28)15-9-11-26(12-10-15)17(27)8-6-14-5-7-16(31-3)19(24)18(14)23/h5-8,13,15,20,22,29-30H,4,9-12H2,1-3H3,(H,25,28)/b8-6+/t13-,20-/m0/s1.
What are the key properties of 1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide?
1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide has a molecular weight of 489.47 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 163473563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).