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

C10H14ClN3OS — CID 80611446

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one
SMILESCC1CCC(=O)N(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C10H14ClN3OS/c1-7-2-3-9(15)14(5-4-7)6-8-12-13-10(11)16-8/h7H,2-6H2,1H3
InChIKeyHUSPBZCNLQIHET-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.34
Rot. Bonds2

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

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one (PubChem CID 80611446) 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]-5-methylazepan-2-one.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one
PubChem CID80611446
Molecular FormulaC10H14ClN3OS
Molecular Weight259.76 g/mol
Exact Mass259.05
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one
SMILESCC1CCC(=O)N(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C10H14ClN3OS/c1-7-2-3-9(15)14(5-4-7)6-8-12-13-10(11)16-8/h7H,2-6H2,1H3
InChIKeyHUSPBZCNLQIHET-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one (CID 80611446) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one is CC1CCC(=O)N(Cc2nnc(Cl)s2)CC1.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one?
The InChIKey is HUSPBZCNLQIHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3OS/c1-7-2-3-9(15)14(5-4-7)6-8-12-13-10(11)16-8/h7H,2-6H2,1H3.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one has a molecular weight of 259.76 g/mol, XLogP of 2.34, 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]-5-methylazepan-2-one is sourced from PubChem (CID 80611446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).