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

C16H19FN4O2S2 — CID 40691124

IUPACN-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(SCC(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C16H19FN4O2S2/c1-10(2)7-13(22)19-15-20-21-16(25-15)24-9-14(23)18-8-11-3-5-12(17)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,18,23)(H,19,20,22)
InChIKeyVEIHAOAVOKZSAZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.07
Rot. Bonds8

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

N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (PubChem CID 40691124) has the molecular formula C16H19FN4O2S2 and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
PubChem CID40691124
Molecular FormulaC16H19FN4O2S2
Molecular Weight382.49 g/mol
Exact Mass382.09
IUPAC NameN-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nnc(SCC(=O)NCc2ccc(F)cc2)s1
InChIInChI=1S/C16H19FN4O2S2/c1-10(2)7-13(22)19-15-20-21-16(25-15)24-9-14(23)18-8-11-3-5-12(17)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,18,23)(H,19,20,22)
InChIKeyVEIHAOAVOKZSAZ-UHFFFAOYSA-N
XLogP3.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42448358
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 7191282
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 3381995
2-(4-fluorophenyl)-N-[5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42478434
3,4-diethoxy-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561342
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
3-(4-fluorophenyl)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100527445
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832391
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
5-cyclopropyl-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 121030058
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 35453237
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 866406

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The IUPAC name of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide (CID 40691124) is N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1nnc(SCC(=O)NCc2ccc(F)cc2)s1.
What is the InChIKey of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
The InChIKey is VEIHAOAVOKZSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S2/c1-10(2)7-13(22)19-15-20-21-16(25-15)24-9-14(23)18-8-11-3-5-12(17)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,18,23)(H,19,20,22).
What are the key properties of N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide?
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide has a molecular weight of 382.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-methylbutanamide is sourced from PubChem (CID 40691124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).