N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide

C21H20ClN3O2S2 — CID 55997181

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H20ClN3O2S2/c22-17-8-4-7-16(13-17)21(9-11-27-12-10-21)18(26)23-19-24-25-20(29-19)28-14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,23,24,26)
InChIKeyRNGQEXRMLQHDMU-UHFFFAOYSA-N
MW446.00 g/mol
LogP5.17
Rot. Bonds6

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide (PubChem CID 55997181) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide
PubChem CID55997181
Molecular FormulaC21H20ClN3O2S2
Molecular Weight446.00 g/mol
Exact Mass445.07
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H20ClN3O2S2/c22-17-8-4-7-16(13-17)21(9-11-27-12-10-21)18(26)23-19-24-25-20(29-19)28-14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,23,24,26)
InChIKeyRNGQEXRMLQHDMU-UHFFFAOYSA-N
XLogP5.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.00
LogP ≤ 55.17
H-Bond Donors ≤ 51
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

1-(3-bromophenyl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 55556444
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CID 56829316
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide
CID 55997942
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CID 119264879
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9112839
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CID 60567460
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162110
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2558414
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100757719
4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide (CID 55997181) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide is O=C(Nc1nnc(SCc2ccccc2)s1)C1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide?
The InChIKey is RNGQEXRMLQHDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c22-17-8-4-7-16(13-17)21(9-11-27-12-10-21)18(26)23-19-24-25-20(29-19)28-14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,23,24,26).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide has a molecular weight of 446.00 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-chlorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 55997181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).