N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide

C13H13N5O4S2 — CID 4842437

IUPACN-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide
SMILESCSc1nsc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H13N5O4S2/c1-23-13-16-12(24-17-13)15-10(19)6-7-14-11(20)8-2-4-9(5-3-8)18(21)22/h2-5H,6-7H2,1H3,(H,14,20)(H,15,16,17,19)
InChIKeyFWJBQLVDARFJJY-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.93
Rot. Bonds7

About N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide

N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 4842437) has the molecular formula C13H13N5O4S2 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID4842437
Molecular FormulaC13H13N5O4S2
Molecular Weight367.41 g/mol
Exact Mass367.04
IUPAC NameN-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide
SMILESCSc1nsc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H13N5O4S2/c1-23-13-16-12(24-17-13)15-10(19)6-7-14-11(20)8-2-4-9(5-3-8)18(21)22/h2-5H,6-7H2,1H3,(H,14,20)(H,15,16,17,19)
InChIKeyFWJBQLVDARFJJY-UHFFFAOYSA-N
XLogP1.93
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.93
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

N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902
N-[3-(4-fluoro-2-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 7751857
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
CID 4794523
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2665844
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
N-[3-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154535
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide (CID 4842437) is N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide is CSc1nsc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is FWJBQLVDARFJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S2/c1-23-13-16-12(24-17-13)15-10(19)6-7-14-11(20)8-2-4-9(5-3-8)18(21)22/h2-5H,6-7H2,1H3,(H,14,20)(H,15,16,17,19).
What are the key properties of N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 367.41 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 4842437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).