N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide

C22H28N4O2S — CID 95807900

IUPACN-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide
SMILESCc1cc(C)nc(N2CCC(CNC(=O)c3ccc(OC4CSC4)cc3)CC2)n1
InChIInChI=1S/C22H28N4O2S/c1-15-11-16(2)25-22(24-15)26-9-7-17(8-10-26)12-23-21(27)18-3-5-19(6-4-18)28-20-13-29-14-20/h3-6,11,17,20H,7-10,12-14H2,1-2H3,(H,23,27)
InChIKeyWPVIAVPGKWBVQQ-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.23
Rot. Bonds6

About N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide

N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide (PubChem CID 95807900) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide.

Molecular Properties

Compound NameN-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide
PubChem CID95807900
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide
SMILESCc1cc(C)nc(N2CCC(CNC(=O)c3ccc(OC4CSC4)cc3)CC2)n1
InChIInChI=1S/C22H28N4O2S/c1-15-11-16(2)25-22(24-15)26-9-7-17(8-10-26)12-23-21(27)18-3-5-19(6-4-18)28-20-13-29-14-20/h3-6,11,17,20H,7-10,12-14H2,1-2H3,(H,23,27)
InChIKeyWPVIAVPGKWBVQQ-UHFFFAOYSA-N
XLogP3.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide?
The IUPAC name of N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide (CID 95807900) is N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide.
What is the SMILES notation for N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide?
The canonical SMILES for N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide is Cc1cc(C)nc(N2CCC(CNC(=O)c3ccc(OC4CSC4)cc3)CC2)n1.
What is the InChIKey of N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide?
The InChIKey is WPVIAVPGKWBVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15-11-16(2)25-22(24-15)26-9-7-17(8-10-26)12-23-21(27)18-3-5-19(6-4-18)28-20-13-29-14-20/h3-6,11,17,20H,7-10,12-14H2,1-2H3,(H,23,27).
What are the key properties of N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide?
N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide has a molecular weight of 412.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]-4-(thietan-3-yloxy)benzamide is sourced from PubChem (CID 95807900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).