N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

C22H33N3OS — CID 7669230

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C22H33N3OS/c1-13-19(14(2)24-21(23-13)27-4)5-6-20(26)25-15(3)22-10-16-7-17(11-22)9-18(8-16)12-22/h15-18H,5-12H2,1-4H3,(H,25,26)/t15-,16?,17?,18?,22?/m0/s1
InChIKeyLGVDBKXYVMPUOS-BZSISCHUSA-N
MW387.59 g/mol
LogP4.47
Rot. Bonds6

About N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (PubChem CID 7669230) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
PubChem CID7669230
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(C)n1
InChIInChI=1S/C22H33N3OS/c1-13-19(14(2)24-21(23-13)27-4)5-6-20(26)25-15(3)22-10-16-7-17(11-22)9-18(8-16)12-22/h15-18H,5-12H2,1-4H3,(H,25,26)/t15-,16?,17?,18?,22?/m0/s1
InChIKeyLGVDBKXYVMPUOS-BZSISCHUSA-N
XLogP4.47
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (CID 7669230) is N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(C)n1.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The InChIKey is LGVDBKXYVMPUOS-BZSISCHUSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-13-19(14(2)24-21(23-13)27-4)5-6-20(26)25-15(3)22-10-16-7-17(11-22)9-18(8-16)12-22/h15-18H,5-12H2,1-4H3,(H,25,26)/t15-,16?,17?,18?,22?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide has a molecular weight of 387.59 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is sourced from PubChem (CID 7669230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).