3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C17H13F3N4OS2 — CID 145483681

IUPAC3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cccc(SNc2nncs2)c1
InChIInChI=1S/C17H13F3N4OS2/c18-17(19,20)13-6-4-11(5-7-13)9-21-15(25)12-2-1-3-14(8-12)27-24-16-23-22-10-26-16/h1-8,10H,9H2,(H,21,25)(H,23,24)
InChIKeyXTYFCBFRARMNRT-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.61
Rot. Bonds6

About 3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 145483681) has the molecular formula C17H13F3N4OS2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID145483681
Molecular FormulaC17H13F3N4OS2
Molecular Weight410.45 g/mol
Exact Mass410.05
IUPAC Name3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cccc(SNc2nncs2)c1
InChIInChI=1S/C17H13F3N4OS2/c18-17(19,20)13-6-4-11(5-7-13)9-21-15(25)12-2-1-3-14(8-12)27-24-16-23-22-10-26-16/h1-8,10H,9H2,(H,21,25)(H,23,24)
InChIKeyXTYFCBFRARMNRT-UHFFFAOYSA-N
XLogP4.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 145483705
N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71822071
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109055233
4-[(carbamoylamino)methyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 167934472
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 134803176
3-(cyclopropylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 60527760
2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 53152267
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 145483681) is 3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cccc(SNc2nncs2)c1.
What is the InChIKey of 3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is XTYFCBFRARMNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4OS2/c18-17(19,20)13-6-4-11(5-7-13)9-21-15(25)12-2-1-3-14(8-12)27-24-16-23-22-10-26-16/h1-8,10H,9H2,(H,21,25)(H,23,24).
What are the key properties of 3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 410.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4-thiadiazol-2-ylamino)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 145483681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).