4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine

C17H30N4S — CID 56704054

IUPAC4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine
SMILESCC(C)(C)c1cc(CN2CCC(N3CCSCC3)CC2)[nH]n1
InChIInChI=1S/C17H30N4S/c1-17(2,3)16-12-14(18-19-16)13-20-6-4-15(5-7-20)21-8-10-22-11-9-21/h12,15H,4-11,13H2,1-3H3,(H,18,19)
InChIKeySIGXSMGECCAAHZ-UHFFFAOYSA-N
MW322.52 g/mol
LogP2.72
Rot. Bonds3

About 4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine

4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine (PubChem CID 56704054) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine.

Molecular Properties

Compound Name4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine
PubChem CID56704054
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine
SMILESCC(C)(C)c1cc(CN2CCC(N3CCSCC3)CC2)[nH]n1
InChIInChI=1S/C17H30N4S/c1-17(2,3)16-12-14(18-19-16)13-20-6-4-15(5-7-20)21-8-10-22-11-9-21/h12,15H,4-11,13H2,1-3H3,(H,18,19)
InChIKeySIGXSMGECCAAHZ-UHFFFAOYSA-N
XLogP2.72
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dithiepan-6-yl(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
CID 50955270
N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]tetrahydro-2H-thiopyran-4-amine
CID 50974668
N,2,2,6,6-Pentamethyl-N-[(5-propyl-1H-pyrazol-3-YL)methyl]piperidin-4-amine
CID 56748665
1-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]-4-methylpiperidine-4-carbonitrile
CID 77086208
4-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]piperazine-1-sulfonamide
CID 77088565
1-[[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine
CID 164636403
N-methyl-1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine
CID 46986205
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylpiperidin-3-amine
CID 56700850
2-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]-2,8-diazaspiro[4.5]decane
CID 56705538
N-(2-{1-[(5-Tert-butyl-1H-pyrazol-3-YL)methyl]piperidin-3-YL}ethyl)methanesulfonamide
CID 56747380
2-(1-ethylpiperazin-2-yl)-1-methyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazine
CID 126576312
1-(cyclobutylmethyl)-4-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperazine
CID 28302376

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine?
The IUPAC name of 4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine (CID 56704054) is 4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine.
What is the SMILES notation for 4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine?
The canonical SMILES for 4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine is CC(C)(C)c1cc(CN2CCC(N3CCSCC3)CC2)[nH]n1.
What is the InChIKey of 4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine?
The InChIKey is SIGXSMGECCAAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-17(2,3)16-12-14(18-19-16)13-20-6-4-15(5-7-20)21-8-10-22-11-9-21/h12,15H,4-11,13H2,1-3H3,(H,18,19).
What are the key properties of 4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine?
4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine has a molecular weight of 322.52 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl]thiomorpholine is sourced from PubChem (CID 56704054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).