(6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane

C26H30FN5S — CID 122684335

IUPAC(6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane
SMILESFc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1S[C@@H](c2ccccc2)CCC12CC2
InChIInChI=1S/C26H30FN5S/c27-24-16-23(30-14-9-22(10-15-30)31-18-28-29-19-31)7-6-21(24)17-32-26(12-13-26)11-8-25(33-32)20-4-2-1-3-5-20/h1-7,16,18-19,22,25H,8-15,17H2/t25-/m1/s1
InChIKeyPZNLSDBUDAFGGG-RUZDIDTESA-N
MW463.63 g/mol
LogP5.78
Rot. Bonds5

About (6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane

(6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane (PubChem CID 122684335) has the molecular formula C26H30FN5S and a molecular weight of 463.63 g/mol. Its IUPAC name is (6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane.

Molecular Properties

Compound Name(6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane
PubChem CID122684335
Molecular FormulaC26H30FN5S
Molecular Weight463.63 g/mol
Exact Mass463.22
IUPAC Name(6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane
SMILESFc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1S[C@@H](c2ccccc2)CCC12CC2
InChIInChI=1S/C26H30FN5S/c27-24-16-23(30-14-9-22(10-15-30)31-18-28-29-19-31)7-6-21(24)17-32-26(12-13-26)11-8-25(33-32)20-4-2-1-3-5-20/h1-7,16,18-19,22,25H,8-15,17H2/t25-/m1/s1
InChIKeyPZNLSDBUDAFGGG-RUZDIDTESA-N
XLogP5.78
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane
CID 118227362
(3R,6R)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane
CID 139528945
(3S,6S)-2-[[2-fluoro-4-[4-(3-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane
CID 139528901
2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazine
CID 142733438
3-ethenyl-2-[[2-fluoro-4-[3-fluoro-4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide
CID 123722243
[(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
CID 118223168
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
CID 118232551
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carbonitrile
CID 118225252
methyl (3R,4R)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
CID 118223088
1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl]piperidin-2-one
CID 56753828
2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223155
2-[[2-fluoro-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223095

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane?
The IUPAC name of (6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane (CID 122684335) is (6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane.
What is the SMILES notation for (6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane?
The canonical SMILES for (6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane is Fc1cc(N2CCC(n3cnnc3)CC2)ccc1CN1S[C@@H](c2ccccc2)CCC12CC2.
What is the InChIKey of (6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane?
The InChIKey is PZNLSDBUDAFGGG-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30FN5S/c27-24-16-23(30-14-9-22(10-15-30)31-18-28-29-19-31)7-6-21(24)17-32-26(12-13-26)11-8-25(33-32)20-4-2-1-3-5-20/h1-7,16,18-19,22,25H,8-15,17H2/t25-/m1/s1.
What are the key properties of (6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane?
(6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane has a molecular weight of 463.63 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-5-thia-4-azaspiro[2.5]octane is sourced from PubChem (CID 122684335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).