N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide

C16H22N4O2S2 — CID 143199199

IUPACN-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide
SMILESO=C(CS)NCCCCCC(=O)NC1=NNC(c2ccccc2)S1
InChIInChI=1S/C16H22N4O2S2/c21-13(9-5-2-6-10-17-14(22)11-23)18-16-20-19-15(24-16)12-7-3-1-4-8-12/h1,3-4,7-8,15,19,23H,2,5-6,9-11H2,(H,17,22)(H,18,20,21)
InChIKeyGRHHSPSRQBKPLO-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.02
Rot. Bonds8

About N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide

N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide (PubChem CID 143199199) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide.

Molecular Properties

Compound NameN-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide
PubChem CID143199199
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC NameN-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide
SMILESO=C(CS)NCCCCCC(=O)NC1=NNC(c2ccccc2)S1
InChIInChI=1S/C16H22N4O2S2/c21-13(9-5-2-6-10-17-14(22)11-23)18-16-20-19-15(24-16)12-7-3-1-4-8-12/h1,3-4,7-8,15,19,23H,2,5-6,9-11H2,(H,17,22)(H,18,20,21)
InChIKeyGRHHSPSRQBKPLO-UHFFFAOYSA-N
XLogP2.02
TPSA82.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-5-[(2-sulfanylacetyl)amino]pentanamide
CID 11623126
N-pyridin-2-yl-6-[(2-sulfanylacetyl)amino]hexanamide
CID 11716112
N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide
CID 25032156
N-[5-[(2-sulfanylacetyl)amino]pentyl]benzamide
CID 11482903
6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 11551982
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
N-[6-(5-hydroxypentylamino)-6-oxohexyl]benzamide
CID 110839273
N-phenyl-10-sulfanyldecanamide
CID 89127946
N-phenyl-9-sulfanylnonanamide
CID 89127947
6-(2-oxopropanoylamino)-N-phenylhexanamide
CID 162677801
5-methyl-3-phenyl-N-[5-[(2-sulfanylacetyl)amino]pentyl]-1,2-oxazole-4-carboxamide
CID 57328394
S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695

Frequently Asked Questions

What is the IUPAC name of N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide?
The IUPAC name of N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide (CID 143199199) is N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide.
What is the SMILES notation for N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide?
The canonical SMILES for N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide is O=C(CS)NCCCCCC(=O)NC1=NNC(c2ccccc2)S1.
What is the InChIKey of N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide?
The InChIKey is GRHHSPSRQBKPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c21-13(9-5-2-6-10-17-14(22)11-23)18-16-20-19-15(24-16)12-7-3-1-4-8-12/h1,3-4,7-8,15,19,23H,2,5-6,9-11H2,(H,17,22)(H,18,20,21).
What are the key properties of N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide?
N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide has a molecular weight of 366.51 g/mol, XLogP of 2.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide is sourced from PubChem (CID 143199199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).