1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea

C17H18N6O2S2 — CID 52505837

IUPAC1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESN#Cc1ccc(CSc2nnc(NC(=O)N[C@@H]3CCCCNC3=O)s2)cc1
InChIInChI=1S/C17H18N6O2S2/c18-9-11-4-6-12(7-5-11)10-26-17-23-22-16(27-17)21-15(25)20-13-3-1-2-8-19-14(13)24/h4-7,13H,1-3,8,10H2,(H,19,24)(H2,20,21,22,25)/t13-/m1/s1
InChIKeyZQBKQEBURKCISA-CYBMUJFWSA-N
MW402.51 g/mol
LogP2.49
Rot. Bonds5

About 1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea

1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea (PubChem CID 52505837) has the molecular formula C17H18N6O2S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea
PubChem CID52505837
Molecular FormulaC17H18N6O2S2
Molecular Weight402.51 g/mol
Exact Mass402.09
IUPAC Name1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESN#Cc1ccc(CSc2nnc(NC(=O)N[C@@H]3CCCCNC3=O)s2)cc1
InChIInChI=1S/C17H18N6O2S2/c18-9-11-4-6-12(7-5-11)10-26-17-23-22-16(27-17)21-15(25)20-13-3-1-2-8-19-14(13)24/h4-7,13H,1-3,8,10H2,(H,19,24)(H2,20,21,22,25)/t13-/m1/s1
InChIKeyZQBKQEBURKCISA-CYBMUJFWSA-N
XLogP2.49
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55338149
4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
CID 122076870
cis-(1R,3S)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 51958201
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 8912682
3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 87010194
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 47006919
2,6-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 112766939
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 26184277
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 16557152
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29456628
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 8800522
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610254

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea (CID 52505837) is 1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea is N#Cc1ccc(CSc2nnc(NC(=O)N[C@@H]3CCCCNC3=O)s2)cc1.
What is the InChIKey of 1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The InChIKey is ZQBKQEBURKCISA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N6O2S2/c18-9-11-4-6-12(7-5-11)10-26-17-23-22-16(27-17)21-15(25)20-13-3-1-2-8-19-14(13)24/h4-7,13H,1-3,8,10H2,(H,19,24)(H2,20,21,22,25)/t13-/m1/s1.
What are the key properties of 1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea?
1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea has a molecular weight of 402.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 52505837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).