N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

C18H17N7O2S2 — CID 3193819

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCCc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)s1
InChIInChI=1S/C18H17N7O2S2/c1-3-15-23-24-18(29-15)22-14(26)9-28-17-13-8-21-25(16(13)19-10-20-17)11-4-6-12(27-2)7-5-11/h4-8,10H,3,9H2,1-2H3,(H,22,24,26)
InChIKeySNMDECQQGXWLIV-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.97
Rot. Bonds7

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 3193819) has the molecular formula C18H17N7O2S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID3193819
Molecular FormulaC18H17N7O2S2
Molecular Weight427.52 g/mol
Exact Mass427.09
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCCc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)s1
InChIInChI=1S/C18H17N7O2S2/c1-3-15-23-24-18(29-15)22-14(26)9-28-17-13-8-21-25(16(13)19-10-20-17)11-4-6-12(27-2)7-5-11/h4-8,10H,3,9H2,1-2H3,(H,22,24,26)
InChIKeySNMDECQQGXWLIV-UHFFFAOYSA-N
XLogP2.97
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Gnf-1331
CID 4993304
N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 665044
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,4-dimethoxy-phenyl)-acetamide
CID 3937211
1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489472
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489480
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-[4-(5-methoxy-2-pyridinyl)butyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 56952796
{2-[1-(4-Methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetylamino}-acetic acid ethyl ester
CID 645541
2-[2-[[2-[[1-(4-Methoxyphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]-1-oxoethyl]amino]-4-thiazolyl]acetic acid ethyl ester
CID 652678
1-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-2-[1-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-ethanone
CID 654294
1-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866553
N-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 984840

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (CID 3193819) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is CCc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is SNMDECQQGXWLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S2/c1-3-15-23-24-18(29-15)22-14(26)9-28-17-13-8-21-25(16(13)19-10-20-17)11-4-6-12(27-2)7-5-11/h4-8,10H,3,9H2,1-2H3,(H,22,24,26).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 427.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 3193819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).