3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C16H15N9OS — CID 123278474

IUPAC3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)C1CCC(Nc2ncc3nnn(-c4ccc5nsnc5c4)c3n2)C1
InChIInChI=1S/C16H15N9OS/c17-14(26)8-1-2-9(5-8)19-16-18-7-13-15(20-16)25(24-21-13)10-3-4-11-12(6-10)23-27-22-11/h3-4,6-9H,1-2,5H2,(H2,17,26)(H,18,19,20)
InChIKeyPKGUWQBVAJEISG-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.28
Rot. Bonds4

About 3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 123278474) has the molecular formula C16H15N9OS and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
PubChem CID123278474
Molecular FormulaC16H15N9OS
Molecular Weight381.43 g/mol
Exact Mass381.11
IUPAC Name3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)C1CCC(Nc2ncc3nnn(-c4ccc5nsnc5c4)c3n2)C1
InChIInChI=1S/C16H15N9OS/c17-14(26)8-1-2-9(5-8)19-16-18-7-13-15(20-16)25(24-21-13)10-3-4-11-12(6-10)23-27-22-11/h3-4,6-9H,1-2,5H2,(H2,17,26)(H,18,19,20)
InChIKeyPKGUWQBVAJEISG-UHFFFAOYSA-N
XLogP1.28
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

trans-(1R,3R)-3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90397860
3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129108895
trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 86279313
(1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 129109057
trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 86279381
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389644
3-[[3-[5-imino-4-(methyliminomethyl)cyclohepta-1,3,6-trien-1-yl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 123967685
trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90391124
trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90390270
3-[[3-(2-methylquinolin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
CID 123610593
trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
CID 118659286
trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389986

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of 3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 123278474) is 3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for 3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for 3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is NC(=O)C1CCC(Nc2ncc3nnn(-c4ccc5nsnc5c4)c3n2)C1.
What is the InChIKey of 3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is PKGUWQBVAJEISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N9OS/c17-14(26)8-1-2-9(5-8)19-16-18-7-13-15(20-16)25(24-21-13)10-3-4-11-12(6-10)23-27-22-11/h3-4,6-9H,1-2,5H2,(H2,17,26)(H,18,19,20).
What are the key properties of 3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 123278474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).