2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone

C22H27N5OS — CID 42162525

IUPAC2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](CC(=O)N2CCC(c3ccnc(-c4ccccc4)n3)CC2)NC(=S)N1
InChIInChI=1S/C22H27N5OS/c1-15-13-18(25-22(29)24-15)14-20(28)27-11-8-16(9-12-27)19-7-10-23-21(26-19)17-5-3-2-4-6-17/h2-7,10,15-16,18H,8-9,11-14H2,1H3,(H2,24,25,29)/t15-,18+/m1/s1
InChIKeyXCGHNPPPWWZZOK-QAPCUYQASA-N
MW409.56 g/mol
LogP2.86
Rot. Bonds4

About 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone

2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 42162525) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID42162525
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](CC(=O)N2CCC(c3ccnc(-c4ccccc4)n3)CC2)NC(=S)N1
InChIInChI=1S/C22H27N5OS/c1-15-13-18(25-22(29)24-15)14-20(28)27-11-8-16(9-12-27)19-7-10-23-21(26-19)17-5-3-2-4-6-17/h2-7,10,15-16,18H,8-9,11-14H2,1H3,(H2,24,25,29)/t15-,18+/m1/s1
InChIKeyXCGHNPPPWWZZOK-QAPCUYQASA-N
XLogP2.86
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 42162525) is 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone is C[C@@H]1C[C@@H](CC(=O)N2CCC(c3ccnc(-c4ccccc4)n3)CC2)NC(=S)N1.
What is the InChIKey of 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is XCGHNPPPWWZZOK-QAPCUYQASA-N. The full InChI is InChI=1S/C22H27N5OS/c1-15-13-18(25-22(29)24-15)14-20(28)27-11-8-16(9-12-27)19-7-10-23-21(26-19)17-5-3-2-4-6-17/h2-7,10,15-16,18H,8-9,11-14H2,1H3,(H2,24,25,29)/t15-,18+/m1/s1.
What are the key properties of 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone?
2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 409.56 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 42162525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).