N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide

C19H16FN5O4S2 — CID 40832391

IUPACN-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nnc(SCC(=O)NCc3ccc(F)cc3)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H16FN5O4S2/c1-11-14(3-2-4-15(11)25(28)29)17(27)22-18-23-24-19(31-18)30-10-16(26)21-9-12-5-7-13(20)8-6-12/h2-8H,9-10H2,1H3,(H,21,26)(H,22,23,27)
InChIKeyQDAZAEOPOPSCRU-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.55
Rot. Bonds8

About N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide

N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide (PubChem CID 40832391) has the molecular formula C19H16FN5O4S2 and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
PubChem CID40832391
Molecular FormulaC19H16FN5O4S2
Molecular Weight461.50 g/mol
Exact Mass461.06
IUPAC NameN-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nnc(SCC(=O)NCc3ccc(F)cc3)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H16FN5O4S2/c1-11-14(3-2-4-15(11)25(28)29)17(27)22-18-23-24-19(31-18)30-10-16(26)21-9-12-5-7-13(20)8-6-12/h2-8H,9-10H2,1H3,(H,21,26)(H,22,23,27)
InChIKeyQDAZAEOPOPSCRU-UHFFFAOYSA-N
XLogP3.55
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832392
N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832370
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832408
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 7191282
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 15944859
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 40691124
2-(3,4-dimethoxyphenyl)-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42448358
3,4-diethoxy-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561342
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832344
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832335
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4254017

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide (CID 40832391) is N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2nnc(SCC(=O)NCc3ccc(F)cc3)s2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is QDAZAEOPOPSCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O4S2/c1-11-14(3-2-4-15(11)25(28)29)17(27)22-18-23-24-19(31-18)30-10-16(26)21-9-12-5-7-13(20)8-6-12/h2-8H,9-10H2,1H3,(H,21,26)(H,22,23,27).
What are the key properties of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 461.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 40832391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).