5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole

C16H24N4S2 — CID 99786846

IUPAC5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CN2C[C@H](C)N(Cc3cnc(C)s3)[C@@H](C)C2)s1
InChIInChI=1S/C16H24N4S2/c1-11-7-19(9-15-5-17-13(3)21-15)8-12(2)20(11)10-16-6-18-14(4)22-16/h5-6,11-12H,7-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyUPTSXVGBBYVQQQ-RYUDHWBXSA-N
MW336.53 g/mol
LogP3.31
Rot. Bonds4

About 5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole

5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 99786846) has the molecular formula C16H24N4S2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID99786846
Molecular FormulaC16H24N4S2
Molecular Weight336.53 g/mol
Exact Mass336.14
IUPAC Name5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(CN2C[C@H](C)N(Cc3cnc(C)s3)[C@@H](C)C2)s1
InChIInChI=1S/C16H24N4S2/c1-11-7-19(9-15-5-17-13(3)21-15)8-12(2)20(11)10-16-6-18-14(4)22-16/h5-6,11-12H,7-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyUPTSXVGBBYVQQQ-RYUDHWBXSA-N
XLogP3.31
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole (CID 99786846) is 5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole is Cc1ncc(CN2C[C@H](C)N(Cc3cnc(C)s3)[C@@H](C)C2)s1.
What is the InChIKey of 5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is UPTSXVGBBYVQQQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H24N4S2/c1-11-7-19(9-15-5-17-13(3)21-15)8-12(2)20(11)10-16-6-18-14(4)22-16/h5-6,11-12H,7-10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of 5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole?
5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 336.53 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,6S)-2,6-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 99786846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).