1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile

C16H22N4OS — CID 56819718

IUPAC1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCN(Cc3cscn3)CC2)CCCCC1
InChIInChI=1S/C16H22N4OS/c17-12-16(4-2-1-3-5-16)15(21)20-8-6-19(7-9-20)10-14-11-22-13-18-14/h11,13H,1-10H2
InChIKeyOHVVBLDOGMZERA-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.26
Rot. Bonds3

About 1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile

1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile (PubChem CID 56819718) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile
PubChem CID56819718
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCN(Cc3cscn3)CC2)CCCCC1
InChIInChI=1S/C16H22N4OS/c17-12-16(4-2-1-3-5-16)15(21)20-8-6-19(7-9-20)10-14-11-22-13-18-14/h11,13H,1-10H2
InChIKeyOHVVBLDOGMZERA-UHFFFAOYSA-N
XLogP2.26
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile (CID 56819718) is 1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile is N#CC1(C(=O)N2CCN(Cc3cscn3)CC2)CCCCC1.
What is the InChIKey of 1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile?
The InChIKey is OHVVBLDOGMZERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c17-12-16(4-2-1-3-5-16)15(21)20-8-6-19(7-9-20)10-14-11-22-13-18-14/h11,13H,1-10H2.
What are the key properties of 1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile?
1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile has a molecular weight of 318.45 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 56819718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).