2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide

C19H31N5O2S — CID 163368465

IUPAC2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)NC3CCCCC3)CC2C)s1
InChIInChI=1S/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)
InChIKeyKXQNAXRNYIBFFD-UHFFFAOYSA-N
MW393.56 g/mol
LogP2.06
Rot. Bonds6

About 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide

2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide (PubChem CID 163368465) has the molecular formula C19H31N5O2S and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide
PubChem CID163368465
Molecular FormulaC19H31N5O2S
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC Name2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide
SMILESCC(=O)Nc1ncc(CN2CCN(CC(=O)NC3CCCCC3)CC2C)s1
InChIInChI=1S/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25)
InChIKeyKXQNAXRNYIBFFD-UHFFFAOYSA-N
XLogP2.06
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide (CID 163368465) is 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide is CC(=O)Nc1ncc(CN2CCN(CC(=O)NC3CCCCC3)CC2C)s1.
What is the InChIKey of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide?
The InChIKey is KXQNAXRNYIBFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2S/c1-14-11-23(13-18(26)22-16-6-4-3-5-7-16)8-9-24(14)12-17-10-20-19(27-17)21-15(2)25/h10,14,16H,3-9,11-13H2,1-2H3,(H,22,26)(H,20,21,25).
What are the key properties of 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide?
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide has a molecular weight of 393.56 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 163368465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).