N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide

C21H26N4OS — CID 4147908

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1
InChIInChI=1S/C21H26N4OS/c1-25(2)17-5-3-4-16(9-17)18(26)22-20-24-23-19(27-20)21-10-13-6-14(11-21)8-15(7-13)12-21/h3-5,9,13-15H,6-8,10-12H2,1-2H3,(H,22,24,26)
InChIKeyCPQGMYVMHXXUTJ-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.32
Rot. Bonds4

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide (PubChem CID 4147908) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide
PubChem CID4147908
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1
InChIInChI=1S/C21H26N4OS/c1-25(2)17-5-3-4-16(9-17)18(26)22-20-24-23-19(27-20)21-10-13-6-14(11-21)8-15(7-13)12-21/h3-5,9,13-15H,6-8,10-12H2,1-2H3,(H,22,24,26)
InChIKeyCPQGMYVMHXXUTJ-UHFFFAOYSA-N
XLogP4.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55651104
N-[5-(1-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide
CID 82176383
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 52893396
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51205142
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 4193750
3-(dimethylamino)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 134705450
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 112793296
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 55756047
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3520204
3-[[3-(dimethylamino)benzoyl]amino]adamantane-1-carboxamide
CID 67480894
3-(dimethylamino)-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 121082993
3-(dimethylamino)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 121082978

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide (CID 4147908) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide is CN(C)c1cccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide?
The InChIKey is CPQGMYVMHXXUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-25(2)17-5-3-4-16(9-17)18(26)22-20-24-23-19(27-20)21-10-13-6-14(11-21)8-15(7-13)12-21/h3-5,9,13-15H,6-8,10-12H2,1-2H3,(H,22,24,26).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide has a molecular weight of 382.53 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-3-(dimethylamino)benzamide is sourced from PubChem (CID 4147908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).