(2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen

C27H33N5O3S — CID 158416703

IUPAC(2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CSCc2ccccc2)Nc2nc(=O)oc3ccccc23)CC1.[H][H]
InChIInChI=1S/C27H31N5O3S.H2/c1-2-14-32-15-12-27(19-28,13-16-32)31-25(33)22(18-36-17-20-8-4-3-5-9-20)29-24-21-10-6-7-11-23(21)35-26(34)30-24;/h3-11,22H,2,12-18H2,1H3,(H,31,33)(H,29,30,34);1H/t22-;/m0./s1
InChIKeyGZZGSQAUKIYUMR-FTBISJDPSA-N
MW507.66 g/mol
LogP4.03
Rot. Bonds10

About (2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen

(2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen (PubChem CID 158416703) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen
PubChem CID158416703
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC Name(2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CSCc2ccccc2)Nc2nc(=O)oc3ccccc23)CC1.[H][H]
InChIInChI=1S/C27H31N5O3S.H2/c1-2-14-32-15-12-27(19-28,13-16-32)31-25(33)22(18-36-17-20-8-4-3-5-9-20)29-24-21-10-6-7-11-23(21)35-26(34)30-24;/h3-11,22H,2,12-18H2,1H3,(H,31,33)(H,29,30,34);1H/t22-;/m0./s1
InChIKeyGZZGSQAUKIYUMR-FTBISJDPSA-N
XLogP4.03
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen?
The IUPAC name of (2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen (CID 158416703) is (2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen.
What is the SMILES notation for (2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen?
The canonical SMILES for (2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen is CCCN1CCC(C#N)(NC(=O)[C@H](CSCc2ccccc2)Nc2nc(=O)oc3ccccc23)CC1.[H][H].
What is the InChIKey of (2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen?
The InChIKey is GZZGSQAUKIYUMR-FTBISJDPSA-N. The full InChI is InChI=1S/C27H31N5O3S.H2/c1-2-14-32-15-12-27(19-28,13-16-32)31-25(33)22(18-36-17-20-8-4-3-5-9-20)29-24-21-10-6-7-11-23(21)35-26(34)30-24;/h3-11,22H,2,12-18H2,1H3,(H,31,33)(H,29,30,34);1H/t22-;/m0./s1.
What are the key properties of (2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen?
(2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen has a molecular weight of 507.66 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-N-(4-cyano-1-propylpiperidin-4-yl)-2-[(2-oxo-1,3-benzoxazin-4-yl)amino]propanamide;molecular hydrogen is sourced from PubChem (CID 158416703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).