N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

C20H20N6O4S — CID 55608059

IUPACN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4S/c1-30-18-8-5-13(9-17(18)26(28)29)11-31-12-19(27)21-15-4-2-3-14(10-15)20-22-23-24-25(20)16-6-7-16/h2-5,8-10,16H,6-7,11-12H2,1H3,(H,21,27)
InChIKeyKQJADMHHCBJPDM-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.46
Rot. Bonds9

About N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 55608059) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
PubChem CID55608059
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC NameN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4S/c1-30-18-8-5-13(9-17(18)26(28)29)11-31-12-19(27)21-15-4-2-3-14(10-15)20-22-23-24-25(20)16-6-7-16/h2-5,8-10,16H,6-7,11-12H2,1H3,(H,21,27)
InChIKeyKQJADMHHCBJPDM-UHFFFAOYSA-N
XLogP3.46
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.46
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'}

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Related Compounds

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid
CID 62232063
2-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]acetamide;hydrochloride
CID 119276593
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methylpentanamide
CID 30047811
N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 39091699
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(methoxymethyl)benzamide
CID 41181754
2-[3-(1-cyclopropyltetrazol-5-yl)anilino]-N-(4-methoxyphenyl)acetamide
CID 134020154
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 55812200
N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668568
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 55609627
4-chloro-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]butanamide
CID 63309384

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (CID 55608059) is N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is COc1ccc(CSCC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is KQJADMHHCBJPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-30-18-8-5-13(9-17(18)26(28)29)11-31-12-19(27)21-15-4-2-3-14(10-15)20-22-23-24-25(20)16-6-7-16/h2-5,8-10,16H,6-7,11-12H2,1H3,(H,21,27).
What are the key properties of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 440.49 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 55608059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).