5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole

C12H20ClN3S — CID 48941362

IUPAC5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole
SMILESCCCC1CCCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C12H20ClN3S/c1-2-4-10-5-3-7-16(8-6-10)9-11-12(13)17-15-14-11/h10H,2-9H2,1H3
InChIKeyPLEWHPJRQJAQKY-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.59
Rot. Bonds4

About 5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole

5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole (PubChem CID 48941362) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is 5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole
PubChem CID48941362
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC Name5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole
SMILESCCCC1CCCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C12H20ClN3S/c1-2-4-10-5-3-7-16(8-6-10)9-11-12(13)17-15-14-11/h10H,2-9H2,1H3
InChIKeyPLEWHPJRQJAQKY-UHFFFAOYSA-N
XLogP3.59
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcycloheptanamine
CID 43409288
N-[(5-chlorothiadiazol-4-yl)methyl]-N-cyclopropyl-4-methylcyclohexan-1-amine
CID 47053953
4-(8-Azabicyclo[5.2.0]nonan-8-ylmethyl)-5-chlorothiadiazole
CID 71858464
4-(Azepan-1-ylmethyl)-5-chlorothiadiazole
CID 43408454
5-Chloro-4-[(2-ethylpiperidin-1-yl)methyl]thiadiazole
CID 43408476
N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylcyclohexanamine
CID 43408478
5-Chloro-4-[(3-methylpiperidin-1-yl)methyl]thiadiazole
CID 43408479
5-Chloro-4-[(3,5-dimethylpiperidin-1-yl)methyl]thiadiazole
CID 43408566
5-Chloro-4-[(4-methylpiperidin-1-yl)methyl]thiadiazole
CID 43408585
N-[(5-chlorothiadiazol-4-yl)methyl]-N-ethylcyclohexanamine
CID 43408586
4-(Azocan-1-ylmethyl)-5-chlorothiadiazole
CID 43408644
N-[(5-chlorothiadiazol-4-yl)methyl]-1-cyclopropyl-N-methylethanamine
CID 43423070

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole (CID 48941362) is 5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole is CCCC1CCCN(Cc2nnsc2Cl)CC1.
What is the InChIKey of 5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole?
The InChIKey is PLEWHPJRQJAQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-2-4-10-5-3-7-16(8-6-10)9-11-12(13)17-15-14-11/h10H,2-9H2,1H3.
What are the key properties of 5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole?
5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole has a molecular weight of 273.83 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-propylazepan-1-yl)methyl]thiadiazole is sourced from PubChem (CID 48941362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).