3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide

C22H29N5O3S — CID 131954091

IUPAC3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
SMILESCC1CC(=O)NC(SCCC(=O)NC2CCC(c3nnc(-c4ccccc4)o3)CC2)N1
InChIInChI=1S/C22H29N5O3S/c1-14-13-19(29)25-22(23-14)31-12-11-18(28)24-17-9-7-16(8-10-17)21-27-26-20(30-21)15-5-3-2-4-6-15/h2-6,14,16-17,22-23H,7-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyVZVSZIMRWHFZIT-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.78
Rot. Bonds7

About 3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide

3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide (PubChem CID 131954091) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
PubChem CID131954091
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
SMILESCC1CC(=O)NC(SCCC(=O)NC2CCC(c3nnc(-c4ccccc4)o3)CC2)N1
InChIInChI=1S/C22H29N5O3S/c1-14-13-19(29)25-22(23-14)31-12-11-18(28)24-17-9-7-16(8-10-17)21-27-26-20(30-21)15-5-3-2-4-6-15/h2-6,14,16-17,22-23H,7-13H2,1H3,(H,24,28)(H,25,29)
InChIKeyVZVSZIMRWHFZIT-UHFFFAOYSA-N
XLogP2.78
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The IUPAC name of 3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide (CID 131954091) is 3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide.
What is the SMILES notation for 3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The canonical SMILES for 3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide is CC1CC(=O)NC(SCCC(=O)NC2CCC(c3nnc(-c4ccccc4)o3)CC2)N1.
What is the InChIKey of 3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The InChIKey is VZVSZIMRWHFZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-14-13-19(29)25-22(23-14)31-12-11-18(28)24-17-9-7-16(8-10-17)21-27-26-20(30-21)15-5-3-2-4-6-15/h2-6,14,16-17,22-23H,7-13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide has a molecular weight of 443.57 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide is sourced from PubChem (CID 131954091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).