4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide

C28H41N5O4S — CID 58760255

IUPAC4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)CC(NC(=O)C1(NC(=O)c2ccc(CN(C)C)cc2)CCCCC1)C(=O)c1noc(SC(C)C)n1
InChIInChI=1S/C28H41N5O4S/c1-18(2)16-22(23(34)24-30-27(37-32-24)38-19(3)4)29-26(36)28(14-8-7-9-15-28)31-25(35)21-12-10-20(11-13-21)17-33(5)6/h10-13,18-19,22H,7-9,14-17H2,1-6H3,(H,29,36)(H,31,35)
InChIKeyYBXWBBKXGZNSLM-UHFFFAOYSA-N
MW543.73 g/mol
LogP4.48
Rot. Bonds12

About 4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide

4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide (PubChem CID 58760255) has the molecular formula C28H41N5O4S and a molecular weight of 543.73 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide
PubChem CID58760255
Molecular FormulaC28H41N5O4S
Molecular Weight543.73 g/mol
Exact Mass543.29
IUPAC Name4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)CC(NC(=O)C1(NC(=O)c2ccc(CN(C)C)cc2)CCCCC1)C(=O)c1noc(SC(C)C)n1
InChIInChI=1S/C28H41N5O4S/c1-18(2)16-22(23(34)24-30-27(37-32-24)38-19(3)4)29-26(36)28(14-8-7-9-15-28)31-25(35)21-12-10-20(11-13-21)17-33(5)6/h10-13,18-19,22H,7-9,14-17H2,1-6H3,(H,29,36)(H,31,35)
InChIKeyYBXWBBKXGZNSLM-UHFFFAOYSA-N
XLogP4.48
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide (CID 58760255) is 4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide is CC(C)CC(NC(=O)C1(NC(=O)c2ccc(CN(C)C)cc2)CCCCC1)C(=O)c1noc(SC(C)C)n1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide?
The InChIKey is YBXWBBKXGZNSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4S/c1-18(2)16-22(23(34)24-30-27(37-32-24)38-19(3)4)29-26(36)28(14-8-7-9-15-28)31-25(35)21-12-10-20(11-13-21)17-33(5)6/h10-13,18-19,22H,7-9,14-17H2,1-6H3,(H,29,36)(H,31,35).
What are the key properties of 4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide?
4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 543.73 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[1-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,2,4-oxadiazol-3-yl)pentan-2-yl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 58760255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).