5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine

C20H21N7O — CID 126962078

IUPAC5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
SMILESC[C@H]1CCCN(c2ccnc(-c3c[nH]c4ccc(-c5nnc(N)o5)cc34)n2)C1
InChIInChI=1S/C20H21N7O/c1-12-3-2-8-27(11-12)17-6-7-22-18(24-17)15-10-23-16-5-4-13(9-14(15)16)19-25-26-20(21)28-19/h4-7,9-10,12,23H,2-3,8,11H2,1H3,(H2,21,26)/t12-/m0/s1
InChIKeyYXBOQTUJWONSJX-LBPRGKRZSA-N
MW375.44 g/mol
LogP3.49
Rot. Bonds3

About 5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine

5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 126962078) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
PubChem CID126962078
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
SMILESC[C@H]1CCCN(c2ccnc(-c3c[nH]c4ccc(-c5nnc(N)o5)cc34)n2)C1
InChIInChI=1S/C20H21N7O/c1-12-3-2-8-27(11-12)17-6-7-22-18(24-17)15-10-23-16-5-4-13(9-14(15)16)19-25-26-20(21)28-19/h4-7,9-10,12,23H,2-3,8,11H2,1H3,(H2,21,26)/t12-/m0/s1
InChIKeyYXBOQTUJWONSJX-LBPRGKRZSA-N
XLogP3.49
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine (CID 126962078) is 5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine is C[C@H]1CCCN(c2ccnc(-c3c[nH]c4ccc(-c5nnc(N)o5)cc34)n2)C1.
What is the InChIKey of 5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine?
The InChIKey is YXBOQTUJWONSJX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N7O/c1-12-3-2-8-27(11-12)17-6-7-22-18(24-17)15-10-23-16-5-4-13(9-14(15)16)19-25-26-20(21)28-19/h4-7,9-10,12,23H,2-3,8,11H2,1H3,(H2,21,26)/t12-/m0/s1.
What are the key properties of 5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine?
5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 375.44 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 126962078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).