1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide

C14H24N4OS2 — CID 72917993

IUPAC1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide
SMILESCc1nnc(SCCCNC(=O)C2CCCCCN2C)s1
InChIInChI=1S/C14H24N4OS2/c1-11-16-17-14(21-11)20-10-6-8-15-13(19)12-7-4-3-5-9-18(12)2/h12H,3-10H2,1-2H3,(H,15,19)
InChIKeyISOJFLFVNDQJGH-UHFFFAOYSA-N
MW328.51 g/mol
LogP2.32
Rot. Bonds6

About 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide

1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide (PubChem CID 72917993) has the molecular formula C14H24N4OS2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide
PubChem CID72917993
Molecular FormulaC14H24N4OS2
Molecular Weight328.51 g/mol
Exact Mass328.14
IUPAC Name1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide
SMILESCc1nnc(SCCCNC(=O)C2CCCCCN2C)s1
InChIInChI=1S/C14H24N4OS2/c1-11-16-17-14(21-11)20-10-6-8-15-13(19)12-7-4-3-5-9-18(12)2/h12H,3-10H2,1-2H3,(H,15,19)
InChIKeyISOJFLFVNDQJGH-UHFFFAOYSA-N
XLogP2.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide?
The IUPAC name of 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide (CID 72917993) is 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide is Cc1nnc(SCCCNC(=O)C2CCCCCN2C)s1.
What is the InChIKey of 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide?
The InChIKey is ISOJFLFVNDQJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS2/c1-11-16-17-14(21-11)20-10-6-8-15-13(19)12-7-4-3-5-9-18(12)2/h12H,3-10H2,1-2H3,(H,15,19).
What are the key properties of 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide?
1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide has a molecular weight of 328.51 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]azepane-2-carboxamide is sourced from PubChem (CID 72917993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).