3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole

C10H16ClN3S — CID 130942599

IUPAC3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole
SMILESClCC1CCCN(Cc2cnsn2)CC1
InChIInChI=1S/C10H16ClN3S/c11-6-9-2-1-4-14(5-3-9)8-10-7-12-15-13-10/h7,9H,1-6,8H2
InChIKeyOBQFAQUTVHTBRY-UHFFFAOYSA-N
MW245.78 g/mol
LogP2.38
Rot. Bonds3

About 3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole

3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole (PubChem CID 130942599) has the molecular formula C10H16ClN3S and a molecular weight of 245.78 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole
PubChem CID130942599
Molecular FormulaC10H16ClN3S
Molecular Weight245.78 g/mol
Exact Mass245.08
IUPAC Name3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole
SMILESClCC1CCCN(Cc2cnsn2)CC1
InChIInChI=1S/C10H16ClN3S/c11-6-9-2-1-4-14(5-3-9)8-10-7-12-15-13-10/h7,9H,1-6,8H2
InChIKeyOBQFAQUTVHTBRY-UHFFFAOYSA-N
XLogP2.38
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloropiperidin-1-yl)methyl]-1,2,5-thiadiazole
CID 130815414
4-[[4-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63387556
4-[[1-(1,2,5-thiadiazol-3-ylmethyl)pyrrolidin-3-yl]methyl]phenol
CID 167750898
3-(chloromethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 82870499
N-methyl-3-(1,2,5-thiadiazol-3-ylmethyl)cyclohexan-1-amine
CID 131003106
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
1-[(6-chloro-2-pyridinyl)methyl]-4-ethylazepane
CID 79038526
(3R,4R)-4-methoxy-1-(1,2,5-thiadiazol-3-ylmethyl)pyrrolidin-3-ol
CID 131015087
4-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 63387553
[4-[(4-ethylazepan-1-yl)methyl]phenyl]methanol
CID 112631282
1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine
CID 63387610
3-[[3-(chloromethyl)piperidin-1-yl]methyl]-5-methylpyridine
CID 102878825

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole?
The IUPAC name of 3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole (CID 130942599) is 3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole is ClCC1CCCN(Cc2cnsn2)CC1.
What is the InChIKey of 3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole?
The InChIKey is OBQFAQUTVHTBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3S/c11-6-9-2-1-4-14(5-3-9)8-10-7-12-15-13-10/h7,9H,1-6,8H2.
What are the key properties of 3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole?
3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole has a molecular weight of 245.78 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole is sourced from PubChem (CID 130942599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).