N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide

C19H24N4O3S — CID 58933781

IUPACN-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1cncnc1
InChIInChI=1S/C19H24N4O3S/c24-19(18-13-20-15-21-14-18)22-12-17-6-9-23(10-7-17)27(25,26)11-8-16-4-2-1-3-5-16/h1-5,13-15,17H,6-12H2,(H,22,24)
InChIKeyBHNJPCNIUMBNFM-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.49
Rot. Bonds7

About N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide

N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 58933781) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide
PubChem CID58933781
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1cncnc1
InChIInChI=1S/C19H24N4O3S/c24-19(18-13-20-15-21-14-18)22-12-17-6-9-23(10-7-17)27(25,26)11-8-16-4-2-1-3-5-16/h1-5,13-15,17H,6-12H2,(H,22,24)
InChIKeyBHNJPCNIUMBNFM-UHFFFAOYSA-N
XLogP1.49
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide (CID 58933781) is N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide is O=C(NCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1cncnc1.
What is the InChIKey of N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
The InChIKey is BHNJPCNIUMBNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c24-19(18-13-20-15-21-14-18)22-12-17-6-9-23(10-7-17)27(25,26)11-8-16-4-2-1-3-5-16/h1-5,13-15,17H,6-12H2,(H,22,24).
What are the key properties of N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide?
N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 58933781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).