4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine

C17H25N7S — CID 31017687

IUPAC4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine
SMILESc1cnc(N2CCC(Cn3cc(CN4CCSCC4)nn3)CC2)nc1
InChIInChI=1S/C17H25N7S/c1-4-18-17(19-5-1)23-6-2-15(3-7-23)12-24-14-16(20-21-24)13-22-8-10-25-11-9-22/h1,4-5,14-15H,2-3,6-13H2
InChIKeyOJHFLWGKQMQWFA-UHFFFAOYSA-N
MW359.50 g/mol
LogP1.53
Rot. Bonds5

About 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine

4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine (PubChem CID 31017687) has the molecular formula C17H25N7S and a molecular weight of 359.50 g/mol. Its IUPAC name is 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine
PubChem CID31017687
Molecular FormulaC17H25N7S
Molecular Weight359.50 g/mol
Exact Mass359.19
IUPAC Name4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine
SMILESc1cnc(N2CCC(Cn3cc(CN4CCSCC4)nn3)CC2)nc1
InChIInChI=1S/C17H25N7S/c1-4-18-17(19-5-1)23-6-2-15(3-7-23)12-24-14-16(20-21-24)13-22-8-10-25-11-9-22/h1,4-5,14-15H,2-3,6-13H2
InChIKeyOJHFLWGKQMQWFA-UHFFFAOYSA-N
XLogP1.53
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[1-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)
CID 154887175
5-methyl-2-(4-{[4-(1-piperidinylmethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)-4-pyrimidinamine bis(trifluoroacetate)
CID 31161829
2-(4-{1-[(3,5,6-Trimethyl-2-pyrazinyl)methyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine
CID 45185402
2-{4-[1-(3,6-Dimethyl-2-pyrazinyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine
CID 45207385
2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 167455300
6-(4-methylpiperazin-1-yl)-2-N-[[1-(3-methylsulfanylpropyl)triazol-4-yl]methyl]-4-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 176597339
4-[4-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine
CID 30881594
4-[4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine
CID 30881597
2-methyl-4-(4-{[4-(piperazin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidine
CID 30881620
2-{4-[4-(1-piperazinylmethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}pyrimidine bis(trifluoroacetate)
CID 30897343
1-({1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepane
CID 31104869
5-methyl-2-[(3R)-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine
CID 39818362

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine (CID 31017687) is 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine is c1cnc(N2CCC(Cn3cc(CN4CCSCC4)nn3)CC2)nc1.
What is the InChIKey of 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine?
The InChIKey is OJHFLWGKQMQWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7S/c1-4-18-17(19-5-1)23-6-2-15(3-7-23)12-24-14-16(20-21-24)13-22-8-10-25-11-9-22/h1,4-5,14-15H,2-3,6-13H2.
What are the key properties of 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine?
4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine has a molecular weight of 359.50 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine is sourced from PubChem (CID 31017687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).