2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide

C33H42ClN5O2S — CID 98395982

IUPAC2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide
SMILESCCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)n2)C[C@@H]1C
InChIInChI=1S/C33H42ClN5O2S/c1-3-4-5-6-13-18-32(41)39-20-19-38(23-25(39)2)30-22-29(34)36-33(37-30)42-24-31(40)35-28(27-16-11-8-12-17-27)21-26-14-9-7-10-15-26/h7-12,14-17,22,25,28H,3-6,13,18-21,23-24H2,1-2H3,(H,35,40)/t25-,28-/m0/s1
InChIKeyOJOJMFVYYLFVIT-LSYYVWMOSA-N
MW608.25 g/mol
LogP6.72
Rot. Bonds14

About 2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide

2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide (PubChem CID 98395982) has the molecular formula C33H42ClN5O2S and a molecular weight of 608.25 g/mol. Its IUPAC name is 2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide
PubChem CID98395982
Molecular FormulaC33H42ClN5O2S
Molecular Weight608.25 g/mol
Exact Mass607.27
IUPAC Name2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide
SMILESCCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)n2)C[C@@H]1C
InChIInChI=1S/C33H42ClN5O2S/c1-3-4-5-6-13-18-32(41)39-20-19-38(23-25(39)2)30-22-29(34)36-33(37-30)42-24-31(40)35-28(27-16-11-8-12-17-27)21-26-14-9-7-10-15-26/h7-12,14-17,22,25,28H,3-6,13,18-21,23-24H2,1-2H3,(H,35,40)/t25-,28-/m0/s1
InChIKeyOJOJMFVYYLFVIT-LSYYVWMOSA-N
XLogP6.72
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.25
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide with MolForge

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Related Compounds

N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 4591057
2-[4-chloro-6-[(3R)-3-methyl-4-pentanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7418112
4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761652
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 3963992
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 3463956
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3998285
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42761527
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 5031625
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 3479222
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 42662786
N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 42761522

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide?
The IUPAC name of 2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide (CID 98395982) is 2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide.
What is the SMILES notation for 2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide?
The canonical SMILES for 2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide is CCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)n2)C[C@@H]1C.
What is the InChIKey of 2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide?
The InChIKey is OJOJMFVYYLFVIT-LSYYVWMOSA-N. The full InChI is InChI=1S/C33H42ClN5O2S/c1-3-4-5-6-13-18-32(41)39-20-19-38(23-25(39)2)30-22-29(34)36-33(37-30)42-24-31(40)35-28(27-16-11-8-12-17-27)21-26-14-9-7-10-15-26/h7-12,14-17,22,25,28H,3-6,13,18-21,23-24H2,1-2H3,(H,35,40)/t25-,28-/m0/s1.
What are the key properties of 2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide?
2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide has a molecular weight of 608.25 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide is sourced from PubChem (CID 98395982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).