N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide

C19H22N4O3S — CID 30857592

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCN1CCN(c2ccc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C19H22N4O3S/c1-21-10-12-22(13-11-21)16-4-2-15(3-5-16)20-19(24)14-27-18-8-6-17(7-9-18)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)
InChIKeyRGHXTDPIMGLHJX-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.08
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 30857592) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID30857592
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCN1CCN(c2ccc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C19H22N4O3S/c1-21-10-12-22(13-11-21)16-4-2-15(3-5-16)20-19(24)14-27-18-8-6-17(7-9-18)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)
InChIKeyRGHXTDPIMGLHJX-UHFFFAOYSA-N
XLogP3.08
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526
2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2121931
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
2-[(4-nitrophenyl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 100508821
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide (CID 30857592) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide is CN1CCN(c2ccc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is RGHXTDPIMGLHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-21-10-12-22(13-11-21)16-4-2-15(3-5-16)20-19(24)14-27-18-8-6-17(7-9-18)23(25)26/h2-9H,10-14H2,1H3,(H,20,24).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 386.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 30857592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).