4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid

C15H15N5O3S2 — CID 122076870

IUPAC4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
SMILESN#Cc1ccc(CSc2nnc(NC(=O)NCCCC(=O)O)s2)cc1
InChIInChI=1S/C15H15N5O3S2/c16-8-10-3-5-11(6-4-10)9-24-15-20-19-14(25-15)18-13(23)17-7-1-2-12(21)22/h3-6H,1-2,7,9H2,(H,21,22)(H2,17,18,19,23)
InChIKeyLDHVVQJVPBTBNC-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.69
Rot. Bonds8

About 4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid

4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid (PubChem CID 122076870) has the molecular formula C15H15N5O3S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
PubChem CID122076870
Molecular FormulaC15H15N5O3S2
Molecular Weight377.45 g/mol
Exact Mass377.06
IUPAC Name4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
SMILESN#Cc1ccc(CSc2nnc(NC(=O)NCCCC(=O)O)s2)cc1
InChIInChI=1S/C15H15N5O3S2/c16-8-10-3-5-11(6-4-10)9-24-15-20-19-14(25-15)18-13(23)17-7-1-2-12(21)22/h3-6H,1-2,7,9H2,(H,21,22)(H2,17,18,19,23)
InChIKeyLDHVVQJVPBTBNC-UHFFFAOYSA-N
XLogP2.69
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutyl]-4-methoxybenzamide
CID 55623673
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethylphenyl)acetamide
CID 8912682
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]-2-phenyl-1,3-thiazole-4-carboxamide
CID 60599667
3-(2-chlorophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 29456625
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 26184277
2,4-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805391
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylsulfanylbenzamide
CID 112766918
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 31113879
1-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 52505837
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29456628
3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 87010194

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid (CID 122076870) is 4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid is N#Cc1ccc(CSc2nnc(NC(=O)NCCCC(=O)O)s2)cc1.
What is the InChIKey of 4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid?
The InChIKey is LDHVVQJVPBTBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S2/c16-8-10-3-5-11(6-4-10)9-24-15-20-19-14(25-15)18-13(23)17-7-1-2-12(21)22/h3-6H,1-2,7,9H2,(H,21,22)(H2,17,18,19,23).
What are the key properties of 4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid?
4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid has a molecular weight of 377.45 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122076870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).