2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone

C18H25N5OS — CID 46647295

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone
SMILESCC(C)(C)n1nnnc1SC(C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C18H25N5OS/c1-18(2,3)23-17(19-20-21-23)25-15(14-10-6-4-7-11-14)16(24)22-12-8-5-9-13-22/h4,6-7,10-11,15H,5,8-9,12-13H2,1-3H3
InChIKeyMPJNPQKIFMJEFR-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.27
Rot. Bonds4

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone

2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone (PubChem CID 46647295) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone
PubChem CID46647295
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone
SMILESCC(C)(C)n1nnnc1SC(C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C18H25N5OS/c1-18(2,3)23-17(19-20-21-23)25-15(14-10-6-4-7-11-14)16(24)22-12-8-5-9-13-22/h4,6-7,10-11,15H,5,8-9,12-13H2,1-3H3
InChIKeyMPJNPQKIFMJEFR-UHFFFAOYSA-N
XLogP3.27
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 27046494
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46673073
(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7736862
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7702693
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 78811996
1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
CID 42923545
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 42886339
(2R)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334103
(2S)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41061712
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7698608
(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 93011629
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-morpholin-4-yl-2-phenylethanone
CID 9208040

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone (CID 46647295) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone is CC(C)(C)n1nnnc1SC(C(=O)N1CCCCC1)c1ccccc1.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone?
The InChIKey is MPJNPQKIFMJEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-18(2,3)23-17(19-20-21-23)25-15(14-10-6-4-7-11-14)16(24)22-12-8-5-9-13-22/h4,6-7,10-11,15H,5,8-9,12-13H2,1-3H3.
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone has a molecular weight of 359.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 46647295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).