N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide

C25H26FN5O4S — CID 45276834

IUPACN-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
SMILESCc1ccc(N(C(=O)c2snnc2C)C(C(=O)NC2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C25H26FN5O4S/c1-15-11-12-19(14-21(15)26)30(25(33)23-16(2)28-29-36-23)22(17-7-6-10-20(13-17)31(34)35)24(32)27-18-8-4-3-5-9-18/h6-7,10-14,18,22H,3-5,8-9H2,1-2H3,(H,27,32)
InChIKeyPGIZVQRDBPJTKT-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.04
Rot. Bonds7

About N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide

N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide (PubChem CID 45276834) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
PubChem CID45276834
Molecular FormulaC25H26FN5O4S
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC NameN-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
SMILESCc1ccc(N(C(=O)c2snnc2C)C(C(=O)NC2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C25H26FN5O4S/c1-15-11-12-19(14-21(15)26)30(25(33)23-16(2)28-29-36-23)22(17-7-6-10-20(13-17)31(34)35)24(32)27-18-8-4-3-5-9-18/h6-7,10-14,18,22H,3-5,8-9H2,1-2H3,(H,27,32)
InChIKeyPGIZVQRDBPJTKT-UHFFFAOYSA-N
XLogP5.04
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide (CID 45276834) is N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide is Cc1ccc(N(C(=O)c2snnc2C)C(C(=O)NC2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1F.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
The InChIKey is PGIZVQRDBPJTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-15-11-12-19(14-21(15)26)30(25(33)23-16(2)28-29-36-23)22(17-7-6-10-20(13-17)31(34)35)24(32)27-18-8-4-3-5-9-18/h6-7,10-14,18,22H,3-5,8-9H2,1-2H3,(H,27,32).
What are the key properties of N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide?
N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(3-nitrophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 45276834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).