N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide

C17H20N4O3S2 — CID 1462694

IUPACN-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(NC(=O)C3CCC3)s2)cc1
InChIInChI=1S/C17H20N4O3S2/c1-24-13-7-5-11(6-8-13)9-18-14(22)10-25-17-21-20-16(26-17)19-15(23)12-3-2-4-12/h5-8,12H,2-4,9-10H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyCIVGFVTZUHKSIS-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.69
Rot. Bonds8

About N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide

N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (PubChem CID 1462694) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
PubChem CID1462694
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC NameN-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
SMILESCOc1ccc(CNC(=O)CSc2nnc(NC(=O)C3CCC3)s2)cc1
InChIInChI=1S/C17H20N4O3S2/c1-24-13-7-5-11(6-8-13)9-18-14(22)10-25-17-21-20-16(26-17)19-15(23)12-3-2-4-12/h5-8,12H,2-4,9-10H2,1H3,(H,18,22)(H,19,20,23)
InChIKeyCIVGFVTZUHKSIS-UHFFFAOYSA-N
XLogP2.69
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The IUPAC name of N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide (CID 1462694) is N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is COc1ccc(CNC(=O)CSc2nnc(NC(=O)C3CCC3)s2)cc1.
What is the InChIKey of N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
The InChIKey is CIVGFVTZUHKSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c1-24-13-7-5-11(6-8-13)9-18-14(22)10-25-17-21-20-16(26-17)19-15(23)12-3-2-4-12/h5-8,12H,2-4,9-10H2,1H3,(H,18,22)(H,19,20,23).
What are the key properties of N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide?
N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide has a molecular weight of 392.51 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 1462694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).