3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole

C10H17N3S — CID 97074388

IUPAC3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCC[C@H](C)CC2)n1
InChIInChI=1S/C10H17N3S/c1-8-4-3-6-13(7-5-8)10-11-9(2)12-14-10/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeySKHCOBTWCXTMMX-QMMMGPOBSA-N
MW211.33 g/mol
LogP2.47
Rot. Bonds1

About 3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole

3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 97074388) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole
PubChem CID97074388
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole
SMILESCc1nsc(N2CCC[C@H](C)CC2)n1
InChIInChI=1S/C10H17N3S/c1-8-4-3-6-13(7-5-8)10-11-9(2)12-14-10/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeySKHCOBTWCXTMMX-QMMMGPOBSA-N
XLogP2.47
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole (CID 97074388) is 3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole is Cc1nsc(N2CCC[C@H](C)CC2)n1.
What is the InChIKey of 3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is SKHCOBTWCXTMMX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17N3S/c1-8-4-3-6-13(7-5-8)10-11-9(2)12-14-10/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole?
3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 211.33 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4S)-4-methylazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 97074388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).