4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine

C18H24F3N5S — CID 1437299

IUPAC4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
SMILESCCC(C)(C)n1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C18H24F3N5S/c1-4-17(2,3)26-16(22-23-24-26)15(25-8-10-27-11-9-25)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,4,8-11H2,1-3H3/t15-/m0/s1
InChIKeyNLAROEGDVZGTAH-HNNXBMFYSA-N
MW399.49 g/mol
LogP3.98
Rot. Bonds5

About 4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine

4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine (PubChem CID 1437299) has the molecular formula C18H24F3N5S and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
PubChem CID1437299
Molecular FormulaC18H24F3N5S
Molecular Weight399.49 g/mol
Exact Mass399.17
IUPAC Name4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
SMILESCCC(C)(C)n1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CCSCC1
InChIInChI=1S/C18H24F3N5S/c1-4-17(2,3)26-16(22-23-24-26)15(25-8-10-27-11-9-25)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,4,8-11H2,1-3H3/t15-/m0/s1
InChIKeyNLAROEGDVZGTAH-HNNXBMFYSA-N
XLogP3.98
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
CID 1437297
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium
CID 7436580
1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3229211
1-ethyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 1444406
N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride
CID 171668772
3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]benzonitrile
CID 1437279
1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperidine-4-carboxamide
CID 1444441
4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]phenol
CID 43811951
1-[(R)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine
CID 1444486
1-benzyl-4-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine;hydrochloride
CID 171668241
1-[(4-ethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 3209139
(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 98113356

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine?
The IUPAC name of 4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine (CID 1437299) is 4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine.
What is the SMILES notation for 4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine?
The canonical SMILES for 4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine is CCC(C)(C)n1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CCSCC1.
What is the InChIKey of 4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine?
The InChIKey is NLAROEGDVZGTAH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24F3N5S/c1-4-17(2,3)26-16(22-23-24-26)15(25-8-10-27-11-9-25)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,4,8-11H2,1-3H3/t15-/m0/s1.
What are the key properties of 4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine?
4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine has a molecular weight of 399.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine is sourced from PubChem (CID 1437299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).