N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C23H30N4O3S — CID 10575202

IUPACN-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCSC[C@H](NC(=O)c1cccnc1)C(=O)N1CCN(CCC(O)c2ccccc2)CC1
InChIInChI=1S/C23H30N4O3S/c1-31-17-20(25-22(29)19-8-5-10-24-16-19)23(30)27-14-12-26(13-15-27)11-9-21(28)18-6-3-2-4-7-18/h2-8,10,16,20-21,28H,9,11-15,17H2,1H3,(H,25,29)/t20-,21?/m0/s1
InChIKeyXAYZRQMEMAGEED-BGERDNNASA-N
MW442.59 g/mol
LogP1.81
Rot. Bonds9

About N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 10575202) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
PubChem CID10575202
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCSC[C@H](NC(=O)c1cccnc1)C(=O)N1CCN(CCC(O)c2ccccc2)CC1
InChIInChI=1S/C23H30N4O3S/c1-31-17-20(25-22(29)19-8-5-10-24-16-19)23(30)27-14-12-26(13-15-27)11-9-21(28)18-6-3-2-4-7-18/h2-8,10,16,20-21,28H,9,11-15,17H2,1H3,(H,25,29)/t20-,21?/m0/s1
InChIKeyXAYZRQMEMAGEED-BGERDNNASA-N
XLogP1.81
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 10575202) is N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CSC[C@H](NC(=O)c1cccnc1)C(=O)N1CCN(CCC(O)c2ccccc2)CC1.
What is the InChIKey of N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The InChIKey is XAYZRQMEMAGEED-BGERDNNASA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-31-17-20(25-22(29)19-8-5-10-24-16-19)23(30)27-14-12-26(13-15-27)11-9-21(28)18-6-3-2-4-7-18/h2-8,10,16,20-21,28H,9,11-15,17H2,1H3,(H,25,29)/t20-,21?/m0/s1.
What are the key properties of N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10575202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).