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

C12H16ClN5S2 — CID 95602008

IUPAC5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole
SMILESCc1csc(N2CCN(Cc3nnsc3Cl)C[C@@H]2C)n1
InChIInChI=1S/C12H16ClN5S2/c1-8-7-19-12(14-8)18-4-3-17(5-9(18)2)6-10-11(13)20-16-15-10/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeySIYTYXIUINKYAG-VIFPVBQESA-N
MW329.88 g/mol
LogP2.67
Rot. Bonds3

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

5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole (PubChem CID 95602008) has the molecular formula C12H16ClN5S2 and a molecular weight of 329.88 g/mol. Its IUPAC name is 5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole
PubChem CID95602008
Molecular FormulaC12H16ClN5S2
Molecular Weight329.88 g/mol
Exact Mass329.05
IUPAC Name5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole
SMILESCc1csc(N2CCN(Cc3nnsc3Cl)C[C@@H]2C)n1
InChIInChI=1S/C12H16ClN5S2/c1-8-7-19-12(14-8)18-4-3-17(5-9(18)2)6-10-11(13)20-16-15-10/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeySIYTYXIUINKYAG-VIFPVBQESA-N
XLogP2.67
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.88
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-[[3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole
CID 56778653
5-chloro-4-[(3,4-dimethylpiperazin-1-yl)methyl]thiadiazole
CID 63610707
2-methyl-5-[[(3R)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 124801255
3,5-dimethyl-4-[[(3R)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 124737120
2-[(2R)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazin-1-yl]-4-methyl-1,3-thiazole
CID 98763683
4-methyl-2-[(2S)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-1,3-thiazole
CID 95354138
4-methyl-2-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]-1,3-thiazole
CID 98761807
5-chloro-4-[(3,5-dimethylpiperidin-1-yl)methyl]thiadiazole
CID 43408566
N,N-bis(cyanomethyl)-3-[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 95345224
1-[3-[(3R)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 98761301
5-chloro-4-[[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]thiadiazole
CID 71925308
N-(2-cyanoethyl)-N-methyl-2-[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 95336364

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole (CID 95602008) is 5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole is Cc1csc(N2CCN(Cc3nnsc3Cl)C[C@@H]2C)n1.
What is the InChIKey of 5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole?
The InChIKey is SIYTYXIUINKYAG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClN5S2/c1-8-7-19-12(14-8)18-4-3-17(5-9(18)2)6-10-11(13)20-16-15-10/h7,9H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of 5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole?
5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole has a molecular weight of 329.88 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(3S)-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]thiadiazole is sourced from PubChem (CID 95602008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).