5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine

C18H22N6S — CID 97133012

IUPAC5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine
SMILESC[C@H]1CCCN(CCn2cc(-c3cnc(-c4cccs4)nc3)nn2)C1
InChIInChI=1S/C18H22N6S/c1-14-4-2-6-23(12-14)7-8-24-13-16(21-22-24)15-10-19-18(20-11-15)17-5-3-9-25-17/h3,5,9-11,13-14H,2,4,6-8,12H2,1H3/t14-/m0/s1
InChIKeyXYZXWPNPZJNNGD-AWEZNQCLSA-N
MW354.48 g/mol
LogP3.20
Rot. Bonds5

About 5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine

5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine (PubChem CID 97133012) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine
PubChem CID97133012
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine
SMILESC[C@H]1CCCN(CCn2cc(-c3cnc(-c4cccs4)nc3)nn2)C1
InChIInChI=1S/C18H22N6S/c1-14-4-2-6-23(12-14)7-8-24-13-16(21-22-24)15-10-19-18(20-11-15)17-5-3-9-25-17/h3,5,9-11,13-14H,2,4,6-8,12H2,1H3/t14-/m0/s1
InChIKeyXYZXWPNPZJNNGD-AWEZNQCLSA-N
XLogP3.20
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine?
The IUPAC name of 5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine (CID 97133012) is 5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine.
What is the SMILES notation for 5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine?
The canonical SMILES for 5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine is C[C@H]1CCCN(CCn2cc(-c3cnc(-c4cccs4)nc3)nn2)C1.
What is the InChIKey of 5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine?
The InChIKey is XYZXWPNPZJNNGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N6S/c1-14-4-2-6-23(12-14)7-8-24-13-16(21-22-24)15-10-19-18(20-11-15)17-5-3-9-25-17/h3,5,9-11,13-14H,2,4,6-8,12H2,1H3/t14-/m0/s1.
What are the key properties of 5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine?
5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine has a molecular weight of 354.48 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]triazol-4-yl]-2-thiophen-2-ylpyrimidine is sourced from PubChem (CID 97133012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).