[5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate

C19H26N4O4S2 — CID 91180235

IUPAC[5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate
SMILESC=CC(CC(=O)NCc1nc(C2=NC(C)CS2)cs1)OC(=O)C(NC=O)C(C)C
InChIInChI=1S/C19H26N4O4S2/c1-5-13(27-19(26)17(11(2)3)21-10-24)6-15(25)20-7-16-23-14(9-28-16)18-22-12(4)8-29-18/h5,9-13,17H,1,6-8H2,2-4H3,(H,20,25)(H,21,24)
InChIKeyCFHZQTIBPJCVJE-UHFFFAOYSA-N
MW438.58 g/mol
LogP1.90
Rot. Bonds11

About [5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate

[5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate (PubChem CID 91180235) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is [5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate.

Molecular Properties

Compound Name[5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate
PubChem CID91180235
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC Name[5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate
SMILESC=CC(CC(=O)NCc1nc(C2=NC(C)CS2)cs1)OC(=O)C(NC=O)C(C)C
InChIInChI=1S/C19H26N4O4S2/c1-5-13(27-19(26)17(11(2)3)21-10-24)6-15(25)20-7-16-23-14(9-28-16)18-22-12(4)8-29-18/h5,9-13,17H,1,6-8H2,2-4H3,(H,20,25)(H,21,24)
InChIKeyCFHZQTIBPJCVJE-UHFFFAOYSA-N
XLogP1.90
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate with MolForge

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Related Compounds

(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 158001982
(4R)-2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 158032474
(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158001981
3-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide;dihydrochloride
CID 119839268
tert-butyl 2-[[[(E,3S)-7-chloro-3-[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]oxyhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 118542649
S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate
CID 145152517
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119878891
N'-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide
CID 171617303
(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanamide
CID 119897401
7-amino-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]heptanamide
CID 119897286
4-amino-3-methoxy-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]butanamide;hydrochloride
CID 120592709
2-[[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106346510

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate?
The IUPAC name of [5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate (CID 91180235) is [5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate.
What is the SMILES notation for [5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate?
The canonical SMILES for [5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate is C=CC(CC(=O)NCc1nc(C2=NC(C)CS2)cs1)OC(=O)C(NC=O)C(C)C.
What is the InChIKey of [5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate?
The InChIKey is CFHZQTIBPJCVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c1-5-13(27-19(26)17(11(2)3)21-10-24)6-15(25)20-7-16-23-14(9-28-16)18-22-12(4)8-29-18/h5,9-13,17H,1,6-8H2,2-4H3,(H,20,25)(H,21,24).
What are the key properties of [5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate?
[5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate has a molecular weight of 438.58 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methylamino]-5-oxopent-1-en-3-yl] 2-formamido-3-methylbutanoate is sourced from PubChem (CID 91180235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).