2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide

C18H21N7O3S2 — CID 30797356

IUPAC2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESC=CCn1c(Cc2csc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)n2)n[nH]c1=S
InChIInChI=1S/C18H21N7O3S2/c1-3-6-24-12(22-23-17(24)29)7-11-9-30-15(19-11)20-13(26)8-25-14(27)18(2,10-4-5-10)21-16(25)28/h3,9-10H,1,4-8H2,2H3,(H,21,28)(H,23,29)(H,19,20,26)/t18-/m0/s1
InChIKeyDCTOQDDDSMYJAC-SFHVURJKSA-N
MW447.55 g/mol
LogP1.83
Rot. Bonds8

About 2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide

2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 30797356) has the molecular formula C18H21N7O3S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID30797356
Molecular FormulaC18H21N7O3S2
Molecular Weight447.55 g/mol
Exact Mass447.11
IUPAC Name2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
SMILESC=CCn1c(Cc2csc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)n2)n[nH]c1=S
InChIInChI=1S/C18H21N7O3S2/c1-3-6-24-12(22-23-17(24)29)7-11-9-30-15(19-11)20-13(26)8-25-14(27)18(2,10-4-5-10)21-16(25)28/h3,9-10H,1,4-8H2,2H3,(H,21,28)(H,23,29)(H,19,20,26)/t18-/m0/s1
InChIKeyDCTOQDDDSMYJAC-SFHVURJKSA-N
XLogP1.83
TPSA125.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24683370
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 24683418
2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8569722
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24683362
1-(4-butylphenyl)-5-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 43059116
2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24683310
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8023947
(2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 32960323
1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 37153932
ethyl N-[3-[[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
CID 33331373
1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide
CID 24683346
3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1383640

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide (CID 30797356) is 2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide is C=CCn1c(Cc2csc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)n2)n[nH]c1=S.
What is the InChIKey of 2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DCTOQDDDSMYJAC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21N7O3S2/c1-3-6-24-12(22-23-17(24)29)7-11-9-30-15(19-11)20-13(26)8-25-14(27)18(2,10-4-5-10)21-16(25)28/h3,9-10H,1,4-8H2,2H3,(H,21,28)(H,23,29)(H,19,20,26)/t18-/m0/s1.
What are the key properties of 2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide?
2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 447.55 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 30797356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).