4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one

C10H17N5OS — CID 80607879

IUPAC4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one
SMILESCCNc1nnc(CN2CCCNC(=O)C2)s1
InChIInChI=1S/C10H17N5OS/c1-2-11-10-14-13-9(17-10)7-15-5-3-4-12-8(16)6-15/h2-7H2,1H3,(H,11,14)(H,12,16)
InChIKeyLGSAQLZYLVQQIW-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.29
Rot. Bonds4

About 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one

4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one (PubChem CID 80607879) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one
PubChem CID80607879
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one
SMILESCCNc1nnc(CN2CCCNC(=O)C2)s1
InChIInChI=1S/C10H17N5OS/c1-2-11-10-14-13-9(17-10)7-15-5-3-4-12-8(16)6-15/h2-7H2,1H3,(H,11,14)(H,12,16)
InChIKeyLGSAQLZYLVQQIW-UHFFFAOYSA-N
XLogP0.29
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one (CID 80607879) is 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one is CCNc1nnc(CN2CCCNC(=O)C2)s1.
What is the InChIKey of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one?
The InChIKey is LGSAQLZYLVQQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-2-11-10-14-13-9(17-10)7-15-5-3-4-12-8(16)6-15/h2-7H2,1H3,(H,11,14)(H,12,16).
What are the key properties of 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one?
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one has a molecular weight of 255.35 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 80607879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).