3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide

C16H23N5O2S2 — CID 137296557

IUPAC3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCCc1nnc(NC(=O)CCc2c(C)nc(SC)[nH]c2=O)s1
InChIInChI=1S/C16H23N5O2S2/c1-4-5-6-7-13-20-21-16(25-13)18-12(22)9-8-11-10(2)17-15(24-3)19-14(11)23/h4-9H2,1-3H3,(H,17,19,23)(H,18,21,22)
InChIKeySGJLYDJUYVJGQO-UHFFFAOYSA-N
MW381.53 g/mol
LogP2.96
Rot. Bonds9

About 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide

3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 137296557) has the molecular formula C16H23N5O2S2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID137296557
Molecular FormulaC16H23N5O2S2
Molecular Weight381.53 g/mol
Exact Mass381.13
IUPAC Name3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCCc1nnc(NC(=O)CCc2c(C)nc(SC)[nH]c2=O)s1
InChIInChI=1S/C16H23N5O2S2/c1-4-5-6-7-13-20-21-16(25-13)18-12(22)9-8-11-10(2)17-15(24-3)19-14(11)23/h4-9H2,1-3H3,(H,17,19,23)(H,18,21,22)
InChIKeySGJLYDJUYVJGQO-UHFFFAOYSA-N
XLogP2.96
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135931982
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 154759871
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135900639
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-methyl-2-pyridinyl)propanamide
CID 137284829
N-cycloheptyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783256
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-octyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43052396
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135954920
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 43020399
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N,N-dipropylpropanamide
CID 137309553

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide (CID 137296557) is 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide is CCCCCc1nnc(NC(=O)CCc2c(C)nc(SC)[nH]c2=O)s1.
What is the InChIKey of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is SGJLYDJUYVJGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S2/c1-4-5-6-7-13-20-21-16(25-13)18-12(22)9-8-11-10(2)17-15(24-3)19-14(11)23/h4-9H2,1-3H3,(H,17,19,23)(H,18,21,22).
What are the key properties of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 381.53 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 137296557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).