[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate

C27H30N4O6S — CID 98418227

IUPAC[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate
SMILESCc1c(NC(=O)CSc2ccccc2C(=O)O[C@H](C)C(=O)N2CCOCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H30N4O6S/c1-18-24(26(34)31(29(18)3)20-9-5-4-6-10-20)28-23(32)17-38-22-12-8-7-11-21(22)27(35)37-19(2)25(33)30-13-15-36-16-14-30/h4-12,19H,13-17H2,1-3H3,(H,28,32)/t19-/m1/s1
InChIKeyLMQCRJFMEBBEBE-LJQANCHMSA-N
MW538.63 g/mol
LogP2.62
Rot. Bonds8

About [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate

[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate (PubChem CID 98418227) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate
PubChem CID98418227
Molecular FormulaC27H30N4O6S
Molecular Weight538.63 g/mol
Exact Mass538.19
IUPAC Name[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate
SMILESCc1c(NC(=O)CSc2ccccc2C(=O)O[C@H](C)C(=O)N2CCOCC2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H30N4O6S/c1-18-24(26(34)31(29(18)3)20-9-5-4-6-10-20)28-23(32)17-38-22-12-8-7-11-21(22)27(35)37-19(2)25(33)30-13-15-36-16-14-30/h4-12,19H,13-17H2,1-3H3,(H,28,32)/t19-/m1/s1
InChIKeyLMQCRJFMEBBEBE-LJQANCHMSA-N
XLogP2.62
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 40855986
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308740
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-morpholin-4-yl-2-sulfanylideneacetamide
CID 91902509
2-(2-amino-2-oxoethyl)sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 43033936
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3-morpholin-4-ylpropylamino)acetamide
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799589
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-morpholin-4-ium-4-ylacetamide
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[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate (CID 98418227) is [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate is Cc1c(NC(=O)CSc2ccccc2C(=O)O[C@H](C)C(=O)N2CCOCC2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate?
The InChIKey is LMQCRJFMEBBEBE-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-18-24(26(34)31(29(18)3)20-9-5-4-6-10-20)28-23(32)17-38-22-12-8-7-11-21(22)27(35)37-19(2)25(33)30-13-15-36-16-14-30/h4-12,19H,13-17H2,1-3H3,(H,28,32)/t19-/m1/s1.
What are the key properties of [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate?
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate has a molecular weight of 538.63 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 98418227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).