methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate

C23H23N5O5S — CID 170761256

IUPACmethyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Sc3nncn3C)cc2)CCCC1
InChIInChI=1S/C23H23N5O5S/c1-27-14-24-26-22(27)34-19-10-9-17(28(31)32)13-18(19)20(29)25-16-7-5-15(6-8-16)23(21(30)33-2)11-3-4-12-23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,25,29)
InChIKeyUPVBOBFETNPSMX-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.11
Rot. Bonds7

About methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate

methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate (PubChem CID 170761256) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate
PubChem CID170761256
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Namemethyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Sc3nncn3C)cc2)CCCC1
InChIInChI=1S/C23H23N5O5S/c1-27-14-24-26-22(27)34-19-10-9-17(28(31)32)13-18(19)20(29)25-16-7-5-15(6-8-16)23(21(30)33-2)11-3-4-12-23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,25,29)
InChIKeyUPVBOBFETNPSMX-UHFFFAOYSA-N
XLogP4.11
TPSA129.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

N-(3-hydroxy-1,1-dimethyl-2,3-dihydroinden-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
CID 170760917
N-[4-(1-methylcyclohexyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761395
N-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761229
N-(2-cyano-4-cyclopentyl-6-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzamide
CID 170761851
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
N-(4-imidazol-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761844
N-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761821
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 170760809
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
N-(4-cyclohexylphenyl)-2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzamide
CID 170760823
N-(4-cyclopentyl-2,6-difluorophenyl)-2-[[4-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide
CID 170761176

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate (CID 170761256) is methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate is COC(=O)C1(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Sc3nncn3C)cc2)CCCC1.
What is the InChIKey of methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate?
The InChIKey is UPVBOBFETNPSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-27-14-24-26-22(27)34-19-10-9-17(28(31)32)13-18(19)20(29)25-16-7-5-15(6-8-16)23(21(30)33-2)11-3-4-12-23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,25,29).
What are the key properties of methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate?
methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoyl]amino]phenyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 170761256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).