benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate

C27H33N5O4S — CID 146665655

IUPACbenzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate
SMILESCC(=O)Nc1ncc(CN2CC(COc3cc(C)nc(C)c3)N(C(=O)OCc3ccccc3)C[C@@H]2C)s1
InChIInChI=1S/C27H33N5O4S/c1-18-10-24(11-19(2)29-18)35-17-23-14-31(15-25-12-28-26(37-25)30-21(4)33)20(3)13-32(23)27(34)36-16-22-8-6-5-7-9-22/h5-12,20,23H,13-17H2,1-4H3,(H,28,30,33)/t20-,23?/m0/s1
InChIKeyKEXVIAQYBSMHRA-AJZOCDQUSA-N
MW523.66 g/mol
LogP4.40
Rot. Bonds8

About benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate

benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate (PubChem CID 146665655) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate
PubChem CID146665655
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Namebenzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate
SMILESCC(=O)Nc1ncc(CN2CC(COc3cc(C)nc(C)c3)N(C(=O)OCc3ccccc3)C[C@@H]2C)s1
InChIInChI=1S/C27H33N5O4S/c1-18-10-24(11-19(2)29-18)35-17-23-14-31(15-25-12-28-26(37-25)30-21(4)33)20(3)13-32(23)27(34)36-16-22-8-6-5-7-9-22/h5-12,20,23H,13-17H2,1-4H3,(H,28,30,33)/t20-,23?/m0/s1
InChIKeyKEXVIAQYBSMHRA-AJZOCDQUSA-N
XLogP4.40
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate (CID 146665655) is benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate is CC(=O)Nc1ncc(CN2CC(COc3cc(C)nc(C)c3)N(C(=O)OCc3ccccc3)C[C@@H]2C)s1.
What is the InChIKey of benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate?
The InChIKey is KEXVIAQYBSMHRA-AJZOCDQUSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-18-10-24(11-19(2)29-18)35-17-23-14-31(15-25-12-28-26(37-25)30-21(4)33)20(3)13-32(23)27(34)36-16-22-8-6-5-7-9-22/h5-12,20,23H,13-17H2,1-4H3,(H,28,30,33)/t20-,23?/m0/s1.
What are the key properties of benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate?
benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146665655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).