1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one

C10H14ClN3OS — CID 80611871

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one
SMILESO=C1CCCCCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C10H14ClN3OS/c11-10-13-12-8(16-10)7-14-6-4-2-1-3-5-9(14)15/h1-7H2
InChIKeyMSBUJCSERCVTTJ-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.48
Rot. Bonds2

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

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one (PubChem CID 80611871) has the molecular formula C10H14ClN3OS and a molecular weight of 259.76 g/mol. Its IUPAC name is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one
PubChem CID80611871
Molecular FormulaC10H14ClN3OS
Molecular Weight259.76 g/mol
Exact Mass259.05
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one
SMILESO=C1CCCCCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C10H14ClN3OS/c11-10-13-12-8(16-10)7-14-6-4-2-1-3-5-9(14)15/h1-7H2
InChIKeyMSBUJCSERCVTTJ-UHFFFAOYSA-N
XLogP2.48
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]morpholin-3-one
CID 80611448
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]azepan-2-one
CID 43138413
1-(chloromethyl)azonan-2-one
CID 23348579
1-[(2-oxoazepan-1-yl)methyl]azepan-2-one
CID 11746692
1-[(5-aminothiadiazol-4-yl)methyl]azocan-2-one
CID 62207475
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
1-[(4-bromophenyl)methyl]azepan-2-one
CID 55137398
3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 80609773
1-[(2-chloro-4-pyridinyl)methyl]azocan-2-one
CID 62471320
9-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 56872805
1-[(5-chloropyrazin-2-yl)methyl]piperidin-2-one
CID 103054490
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,6-dimethylthiomorpholine
CID 80610456

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one (CID 80611871) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one is O=C1CCCCCCN1Cc1nnc(Cl)s1.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one?
The InChIKey is MSBUJCSERCVTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3OS/c11-10-13-12-8(16-10)7-14-6-4-2-1-3-5-9(14)15/h1-7H2.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one has a molecular weight of 259.76 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azocan-2-one is sourced from PubChem (CID 80611871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).