N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide

C20H25N5O5S — CID 171354456

IUPACN-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide
SMILESCOCC(NC(=O)C1CCCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H25N5O5S/c1-30-12-16(21-18(26)14-5-3-2-4-6-14)19(27)22-20-24-23-17(31-20)11-13-7-9-15(10-8-13)25(28)29/h7-10,14,16H,2-6,11-12H2,1H3,(H,21,26)(H,22,24,27)
InChIKeyIOBIVCQADWGXOO-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.69
Rot. Bonds9

About N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide

N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide (PubChem CID 171354456) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide
PubChem CID171354456
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC NameN-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide
SMILESCOCC(NC(=O)C1CCCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C20H25N5O5S/c1-30-12-16(21-18(26)14-5-3-2-4-6-14)19(27)22-20-24-23-17(31-20)11-13-7-9-15(10-8-13)25(28)29/h7-10,14,16H,2-6,11-12H2,1H3,(H,21,26)(H,22,24,27)
InChIKeyIOBIVCQADWGXOO-UHFFFAOYSA-N
XLogP2.69
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1320470
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclobutanecarboxamide
CID 42757727
3-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 56921245
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3151641
(3S)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365380
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192977
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
CID 4175338
(4-nitrophenyl)methyl (2S)-4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
CID 7316767
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 155503297
N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 19181493
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 19202988

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide (CID 171354456) is N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide is COCC(NC(=O)C1CCCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide?
The InChIKey is IOBIVCQADWGXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-30-12-16(21-18(26)14-5-3-2-4-6-14)19(27)22-20-24-23-17(31-20)11-13-7-9-15(10-8-13)25(28)29/h7-10,14,16H,2-6,11-12H2,1H3,(H,21,26)(H,22,24,27).
What are the key properties of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide?
N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide has a molecular weight of 447.52 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 171354456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).