4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide

C18H21N5OS3 — CID 24652684

IUPAC4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2c(C)nc(-c3cccs3)nc2SC)s1
InChIInChI=1S/C18H21N5OS3/c1-5-11(6-2)16-22-23-18(27-16)21-15(24)13-10(3)19-14(20-17(13)25-4)12-8-7-9-26-12/h7-9,11H,5-6H2,1-4H3,(H,21,23,24)
InChIKeyMXHOBULEJARUHW-UHFFFAOYSA-N
MW419.60 g/mol
LogP5.24
Rot. Bonds7

About 4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide

4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide (PubChem CID 24652684) has the molecular formula C18H21N5OS3 and a molecular weight of 419.60 g/mol. Its IUPAC name is 4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide
PubChem CID24652684
Molecular FormulaC18H21N5OS3
Molecular Weight419.60 g/mol
Exact Mass419.09
IUPAC Name4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2c(C)nc(-c3cccs3)nc2SC)s1
InChIInChI=1S/C18H21N5OS3/c1-5-11(6-2)16-22-23-18(27-16)21-15(24)13-10(3)19-14(20-17(13)25-4)12-8-7-9-26-12/h7-9,11H,5-6H2,1-4H3,(H,21,23,24)
InChIKeyMXHOBULEJARUHW-UHFFFAOYSA-N
XLogP5.24
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24652666
N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24652692
4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675853
4-methyl-6-methylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24652638
4-fluoro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086860
N-[5-[(3R)-heptan-3-yl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 7329996
N-(5-heptan-3-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 3110211
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 46543137
4-methoxy-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1086863
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 35865479
4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 47277003
4-bromo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675832

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide (CID 24652684) is 4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide is CCC(CC)c1nnc(NC(=O)c2c(C)nc(-c3cccs3)nc2SC)s1.
What is the InChIKey of 4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide?
The InChIKey is MXHOBULEJARUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS3/c1-5-11(6-2)16-22-23-18(27-16)21-15(24)13-10(3)19-14(20-17(13)25-4)12-8-7-9-26-12/h7-9,11H,5-6H2,1-4H3,(H,21,23,24).
What are the key properties of 4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide?
4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide has a molecular weight of 419.60 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-methylsulfanyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 24652684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).