7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

C21H24N6O2S — CID 135390284

IUPAC7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESO=C(NCC1CCNCC1)c1nc2c(N3CC(CO)c4ccccc43)ncnc2s1
InChIInChI=1S/C21H24N6O2S/c28-11-14-10-27(16-4-2-1-3-15(14)16)18-17-20(25-12-24-18)30-21(26-17)19(29)23-9-13-5-7-22-8-6-13/h1-4,12-14,22,28H,5-11H2,(H,23,29)
InChIKeyCAWBQRKQKNRXGJ-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.04
Rot. Bonds5

About 7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 135390284) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
PubChem CID135390284
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESO=C(NCC1CCNCC1)c1nc2c(N3CC(CO)c4ccccc43)ncnc2s1
InChIInChI=1S/C21H24N6O2S/c28-11-14-10-27(16-4-2-1-3-15(14)16)18-17-20(25-12-24-18)30-21(26-17)19(29)23-9-13-5-7-22-8-6-13/h1-4,12-14,22,28H,5-11H2,(H,23,29)
InChIKeyCAWBQRKQKNRXGJ-UHFFFAOYSA-N
XLogP2.04
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 135390284) is 7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is O=C(NCC1CCNCC1)c1nc2c(N3CC(CO)c4ccccc43)ncnc2s1.
What is the InChIKey of 7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The InChIKey is CAWBQRKQKNRXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c28-11-14-10-27(16-4-2-1-3-15(14)16)18-17-20(25-12-24-18)30-21(26-17)19(29)23-9-13-5-7-22-8-6-13/h1-4,12-14,22,28H,5-11H2,(H,23,29).
What are the key properties of 7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]-N-(piperidin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 135390284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).