N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide

C17H24N4O4S2 — CID 46271917

IUPACN-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O4S2/c22-14(17-8-11-5-12(9-17)7-13(6-11)10-17)18-15-19-20-16(26-15)27(23,24)21-1-3-25-4-2-21/h11-13H,1-10H2,(H,18,19,22)
InChIKeyTVCWHQCQYLADHX-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.71
Rot. Bonds4

About N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide

N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide (PubChem CID 46271917) has the molecular formula C17H24N4O4S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
PubChem CID46271917
Molecular FormulaC17H24N4O4S2
Molecular Weight412.54 g/mol
Exact Mass412.12
IUPAC NameN-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
SMILESO=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O4S2/c22-14(17-8-11-5-12(9-17)7-13(6-11)10-17)18-15-19-20-16(26-15)27(23,24)21-1-3-25-4-2-21/h11-13H,1-10H2,(H,18,19,22)
InChIKeyTVCWHQCQYLADHX-UHFFFAOYSA-N
XLogP1.71
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 22517558
N-(4-morpholin-4-ylsulfonylphenyl)adamantane-1-carboxamide
CID 3585715
N-(5-morpholin-4-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 174969195
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)adamantane-1-carboxamide
CID 90543549
N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 38782443
N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56919403
N-[5-[(4-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100663694
N-[5-(1,3-oxazinan-3-ylsulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 110739746
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 82176478
N-[5-[4-(2-oxopropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110665646
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 3530771
N-[5-[ethyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 46271960

Frequently Asked Questions

What is the IUPAC name of N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide (CID 46271917) is N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide is O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
The InChIKey is TVCWHQCQYLADHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S2/c22-14(17-8-11-5-12(9-17)7-13(6-11)10-17)18-15-19-20-16(26-15)27(23,24)21-1-3-25-4-2-21/h11-13H,1-10H2,(H,18,19,22).
What are the key properties of N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide?
N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-morpholin-4-ylsulfonyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 46271917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).