2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate

C16H31N3OS — CID 143979497

IUPAC2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate
SMILESCCC(CC(C)(C)N1CCN(CC)CC1)c1nccs1.O
InChIInChI=1S/C16H29N3S.H2O/c1-5-14(15-17-7-12-20-15)13-16(3,4)19-10-8-18(6-2)9-11-19;/h7,12,14H,5-6,8-11,13H2,1-4H3;1H2
InChIKeyYSGUPFDAZCKJBQ-UHFFFAOYSA-N
MW313.51 g/mol
LogP2.62
Rot. Bonds6

About 2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate

2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate (PubChem CID 143979497) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is 2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate.

Molecular Properties

Compound Name2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate
PubChem CID143979497
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate
SMILESCCC(CC(C)(C)N1CCN(CC)CC1)c1nccs1.O
InChIInChI=1S/C16H29N3S.H2O/c1-5-14(15-17-7-12-20-15)13-16(3,4)19-10-8-18(6-2)9-11-19;/h7,12,14H,5-6,8-11,13H2,1-4H3;1H2
InChIKeyYSGUPFDAZCKJBQ-UHFFFAOYSA-N
XLogP2.62
TPSA50.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate?
The IUPAC name of 2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate (CID 143979497) is 2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate.
What is the SMILES notation for 2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate?
The canonical SMILES for 2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate is CCC(CC(C)(C)N1CCN(CC)CC1)c1nccs1.O.
What is the InChIKey of 2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate?
The InChIKey is YSGUPFDAZCKJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S.H2O/c1-5-14(15-17-7-12-20-15)13-16(3,4)19-10-8-18(6-2)9-11-19;/h7,12,14H,5-6,8-11,13H2,1-4H3;1H2.
What are the key properties of 2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate?
2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate has a molecular weight of 313.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethylpiperazin-1-yl)-5-methylhexan-3-yl]-1,3-thiazole;hydrate is sourced from PubChem (CID 143979497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).