1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

C21H23N7O2S2 — CID 11798547

IUPAC1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(Nc1n[nH]c(=S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23N7O2S2/c29-18(28-12-10-27(11-13-28)17-8-4-5-9-22-17)16(14-15-6-2-1-3-7-15)23-19(30)24-20-25-26-21(31)32-20/h1-9,16H,10-14H2,(H,26,31)(H2,23,24,25,30)/t16-/m0/s1
InChIKeyBTSWLXDOHMNQBM-INIZCTEOSA-N
MW469.60 g/mol
LogP2.68
Rot. Bonds6

About 1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 11798547) has the molecular formula C21H23N7O2S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID11798547
Molecular FormulaC21H23N7O2S2
Molecular Weight469.60 g/mol
Exact Mass469.14
IUPAC Name1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(Nc1n[nH]c(=S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23N7O2S2/c29-18(28-12-10-27(11-13-28)17-8-4-5-9-22-17)16(14-15-6-2-1-3-7-15)23-19(30)24-20-25-26-21(31)32-20/h1-9,16H,10-14H2,(H,26,31)(H2,23,24,25,30)/t16-/m0/s1
InChIKeyBTSWLXDOHMNQBM-INIZCTEOSA-N
XLogP2.68
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 22104386
3-(4-fluorophenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 48846750
(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid
CID 119366582
N-(1,2-diphenylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 17412124
methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
CID 8620452
N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)pyridine-2-carboxamide
CID 51102650
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 70032001
(2S)-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)-2-(tetrazol-1-yl)propan-1-one
CID 51054904
methyl 3-phenyl-2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohex-3-ene-1-carbonyl]amino]propanoate
CID 44761695
N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 5096107
(2R)-N-[(2R)-7-amino-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)heptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 126498192
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 3568652

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 11798547) is 1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is O=C(Nc1n[nH]c(=S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is BTSWLXDOHMNQBM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N7O2S2/c29-18(28-12-10-27(11-13-28)17-8-4-5-9-22-17)16(14-15-6-2-1-3-7-15)23-19(30)24-20-25-26-21(31)32-20/h1-9,16H,10-14H2,(H,26,31)(H2,23,24,25,30)/t16-/m0/s1.
What are the key properties of 1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 469.60 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 11798547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).