(5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

C19H26N4O3S2 — CID 42441881

IUPAC(5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESC=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3csc(SC)n3)CC2)C1=O
InChIInChI=1S/C19H26N4O3S2/c1-5-19(16(25)23(10-12(2)3)17(26)21-19)13-6-8-22(9-7-13)15(24)14-11-28-18(20-14)27-4/h11,13H,2,5-10H2,1,3-4H3,(H,21,26)/t19-/m0/s1
InChIKeyDAPPNEJSKQZYKT-IBGZPJMESA-N
MW422.58 g/mol
LogP2.99
Rot. Bonds6

About (5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

(5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42441881) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is (5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID42441881
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name(5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESC=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3csc(SC)n3)CC2)C1=O
InChIInChI=1S/C19H26N4O3S2/c1-5-19(16(25)23(10-12(2)3)17(26)21-19)13-6-8-22(9-7-13)15(24)14-11-28-18(20-14)27-4/h11,13H,2,5-10H2,1,3-4H3,(H,21,26)/t19-/m0/s1
InChIKeyDAPPNEJSKQZYKT-IBGZPJMESA-N
XLogP2.99
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42170655
5-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-enyl)imidazolidine-2,4-dione
CID 45181754
(5R)-5-ethyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-3-(2-methylprop-2-enyl)imidazolidine-2,4-dione
CID 42163382
5-ethyl-3-(2-methylprop-2-enyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 126463818
(5S)-5-ethyl-5-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-(2-methylprop-2-enyl)imidazolidine-2,4-dione
CID 42168676
(5R)-5-ethyl-5-[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-3-(2-methylprop-2-enyl)imidazolidine-2,4-dione
CID 42168263
5-ethyl-5-[1-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]-3-(2-methylprop-2-enyl)imidazolidine-2,4-dione
CID 75099053
5-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-enyl)imidazolidine-2,4-dione
CID 45194299
5-[1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-enyl)imidazolidine-2,4-dione
CID 45181155
5-[1-(2-chlorobenzoyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
CID 45165780
5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
CID 45165952
5-ethyl-5-[1-(2-methylbenzoyl)piperidin-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
CID 45165550

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 42441881) is (5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione is C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3csc(SC)n3)CC2)C1=O.
What is the InChIKey of (5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is DAPPNEJSKQZYKT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-5-19(16(25)23(10-12(2)3)17(26)21-19)13-6-8-22(9-7-13)15(24)14-11-28-18(20-14)27-4/h11,13H,2,5-10H2,1,3-4H3,(H,21,26)/t19-/m0/s1.
What are the key properties of (5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?
(5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 422.58 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-3-(2-methylprop-2-enyl)-5-[1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42441881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).