2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole

C15H19ClN4S — CID 80610152

IUPAC2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole
SMILESCc1cccc(N2CCN(Cc3nnc(Cl)s3)CC2)c1C
InChIInChI=1S/C15H19ClN4S/c1-11-4-3-5-13(12(11)2)20-8-6-19(7-9-20)10-14-17-18-15(16)21-14/h3-5H,6-10H2,1-2H3
InChIKeyRHTYOLSNCDFWOL-UHFFFAOYSA-N
MW322.87 g/mol
LogP3.13
Rot. Bonds3

About 2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole

2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole (PubChem CID 80610152) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is 2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole
PubChem CID80610152
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole
SMILESCc1cccc(N2CCN(Cc3nnc(Cl)s3)CC2)c1C
InChIInChI=1S/C15H19ClN4S/c1-11-4-3-5-13(12(11)2)20-8-6-19(7-9-20)10-14-17-18-15(16)21-14/h3-5H,6-10H2,1-2H3
InChIKeyRHTYOLSNCDFWOL-UHFFFAOYSA-N
XLogP3.13
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
5-chloro-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine
CID 155942484
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-diethylaniline
CID 2845785
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327630
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dimethylphenyl)piperazine
CID 4987014
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 118795744
N-[4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 3592343
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(2,3-dimethylphenyl)piperazine
CID 7441268

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole (CID 80610152) is 2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole is Cc1cccc(N2CCN(Cc3nnc(Cl)s3)CC2)c1C.
What is the InChIKey of 2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole?
The InChIKey is RHTYOLSNCDFWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S/c1-11-4-3-5-13(12(11)2)20-8-6-19(7-9-20)10-14-17-18-15(16)21-14/h3-5H,6-10H2,1-2H3.
What are the key properties of 2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole?
2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole has a molecular weight of 322.87 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80610152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).