4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine

C14H14IN5O2S — CID 126690562

IUPAC4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine
SMILESO=S1(=O)Nc2ncc(-c3ccnc(NI)c3)cc2N1CC1CC1
InChIInChI=1S/C14H14IN5O2S/c15-18-13-6-10(3-4-16-13)11-5-12-14(17-7-11)19-23(21,22)20(12)8-9-1-2-9/h3-7,9H,1-2,8H2,(H,16,18)(H,17,19)
InChIKeyHEGCMDRINXRFQT-UHFFFAOYSA-N
MW443.27 g/mol
LogP2.79
Rot. Bonds4

About 4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine

4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine (PubChem CID 126690562) has the molecular formula C14H14IN5O2S and a molecular weight of 443.27 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine
PubChem CID126690562
Molecular FormulaC14H14IN5O2S
Molecular Weight443.27 g/mol
Exact Mass442.99
IUPAC Name4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine
SMILESO=S1(=O)Nc2ncc(-c3ccnc(NI)c3)cc2N1CC1CC1
InChIInChI=1S/C14H14IN5O2S/c15-18-13-6-10(3-4-16-13)11-5-12-14(17-7-11)19-23(21,22)20(12)8-9-1-2-9/h3-7,9H,1-2,8H2,(H,16,18)(H,17,19)
InChIKeyHEGCMDRINXRFQT-UHFFFAOYSA-N
XLogP2.79
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine?
The IUPAC name of 4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine (CID 126690562) is 4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine?
The canonical SMILES for 4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine is O=S1(=O)Nc2ncc(-c3ccnc(NI)c3)cc2N1CC1CC1.
What is the InChIKey of 4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine?
The InChIKey is HEGCMDRINXRFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN5O2S/c15-18-13-6-10(3-4-16-13)11-5-12-14(17-7-11)19-23(21,22)20(12)8-9-1-2-9/h3-7,9H,1-2,8H2,(H,16,18)(H,17,19).
What are the key properties of 4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine?
4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine has a molecular weight of 443.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)-2,2-dioxo-3H-[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl]-N-iodopyridin-2-amine is sourced from PubChem (CID 126690562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).