1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

C25H25N5O2S — CID 71524976

IUPAC1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(C(N)=O)CC3)c2C#N)cc1
InChIInChI=1S/C25H25N5O2S/c1-32-20-9-7-18(8-10-20)22-21(15-26)24(30-13-11-19(12-14-30)23(27)31)29-25(28-22)33-16-17-5-3-2-4-6-17/h2-10,19H,11-14,16H2,1H3,(H2,27,31)
InChIKeyVZRDKLBGQDGJPH-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.02
Rot. Bonds7

About 1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 71524976) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID71524976
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(C(N)=O)CC3)c2C#N)cc1
InChIInChI=1S/C25H25N5O2S/c1-32-20-9-7-18(8-10-20)22-21(15-26)24(30-13-11-19(12-14-30)23(27)31)29-25(28-22)33-16-17-5-3-2-4-6-17/h2-10,19H,11-14,16H2,1H3,(H2,27,31)
InChIKeyVZRDKLBGQDGJPH-UHFFFAOYSA-N
XLogP4.02
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 71524976) is 1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is COc1ccc(-c2nc(SCc3ccccc3)nc(N3CCC(C(N)=O)CC3)c2C#N)cc1.
What is the InChIKey of 1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is VZRDKLBGQDGJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-32-20-9-7-18(8-10-20)22-21(15-26)24(30-13-11-19(12-14-30)23(27)31)29-25(28-22)33-16-17-5-3-2-4-6-17/h2-10,19H,11-14,16H2,1H3,(H2,27,31).
What are the key properties of 1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzylsulfanyl-5-cyano-6-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 71524976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).