2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

C14H17N7O3S — CID 5137463

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1
InChIInChI=1S/C14H17N7O3S/c1-4-5-9-17-18-13(25-9)16-8(22)6-21-7-15-11-10(21)12(23)20(3)14(24)19(11)2/h7H,4-6H2,1-3H3,(H,16,18,22)
InChIKeyKFXSQQDUUNQKCN-UHFFFAOYSA-N
MW363.40 g/mol
LogP-0.12
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 5137463) has the molecular formula C14H17N7O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID5137463
Molecular FormulaC14H17N7O3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1
InChIInChI=1S/C14H17N7O3S/c1-4-5-9-17-18-13(25-9)16-8(22)6-21-7-15-11-10(21)12(23)20(3)14(24)19(11)2/h7H,4-6H2,1-3H3,(H,16,18,22)
InChIKeyKFXSQQDUUNQKCN-UHFFFAOYSA-N
XLogP-0.12
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1164371
2-chloro-N-[2-[5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193337
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2947969
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4965542
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,4,6-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635861
N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 122635904
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635853

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide (CID 5137463) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide is CCCc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is KFXSQQDUUNQKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O3S/c1-4-5-9-17-18-13(25-9)16-8(22)6-21-7-15-11-10(21)12(23)20(3)14(24)19(11)2/h7H,4-6H2,1-3H3,(H,16,18,22).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 363.40 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 5137463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).