N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C16H18N6O3S — CID 9290167

IUPACN-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2ncn[nH]2)C1=O
InChIInChI=1S/C16H18N6O3S/c1-16(8-7-11-5-3-2-4-6-11)13(24)22(15(25)19-16)21-12(23)9-26-14-17-10-18-20-14/h2-6,10H,7-9H2,1H3,(H,19,25)(H,21,23)(H,17,18,20)/t16-/m0/s1
InChIKeyWQFWOWKFYMVTKE-INIZCTEOSA-N
MW374.43 g/mol
LogP0.87
Rot. Bonds7

About N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 9290167) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID9290167
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC NameN-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2ncn[nH]2)C1=O
InChIInChI=1S/C16H18N6O3S/c1-16(8-7-11-5-3-2-4-6-11)13(24)22(15(25)19-16)21-12(23)9-26-14-17-10-18-20-14/h2-6,10H,7-9H2,1H3,(H,19,25)(H,21,23)(H,17,18,20)/t16-/m0/s1
InChIKeyWQFWOWKFYMVTKE-INIZCTEOSA-N
XLogP0.87
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 9290167) is N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CSc2ncn[nH]2)C1=O.
What is the InChIKey of N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is WQFWOWKFYMVTKE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-16(8-7-11-5-3-2-4-6-11)13(24)22(15(25)19-16)21-12(23)9-26-14-17-10-18-20-14/h2-6,10H,7-9H2,1H3,(H,19,25)(H,21,23)(H,17,18,20)/t16-/m0/s1.
What are the key properties of N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 374.43 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 9290167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).