(2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one

C20H29NOS — CID 26477918

IUPAC(2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCc1ccc(N2C(=O)[C@@H](C)SC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C20H29NOS/c1-14-6-8-17(9-7-14)21-18(22)15(2)23-20(21)12-10-16(11-13-20)19(3,4)5/h6-9,15-16H,10-13H2,1-5H3/t15-,16?,20?/m1/s1
InChIKeyPJVWUULMSQJZFS-LSWWBPAMSA-N
MW331.53 g/mol
LogP5.40
Rot. Bonds1

About (2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one

(2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 26477918) has the molecular formula C20H29NOS and a molecular weight of 331.53 g/mol. Its IUPAC name is (2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
PubChem CID26477918
Molecular FormulaC20H29NOS
Molecular Weight331.53 g/mol
Exact Mass331.20
IUPAC Name(2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCc1ccc(N2C(=O)[C@@H](C)SC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C20H29NOS/c1-14-6-8-17(9-7-14)21-18(22)15(2)23-20(21)12-10-16(11-13-20)19(3,4)5/h6-9,15-16H,10-13H2,1-5H3/t15-,16?,20?/m1/s1
InChIKeyPJVWUULMSQJZFS-LSWWBPAMSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromophenyl)-2,8-dimethyl-1-thia-4-azaspiro[4.5]decan-3-one
CID 17385360
8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 100600264
N-[4-[4-tert-butyl-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 19891768
4-tert-butyl-N-[(1S)-1-(4-methylphenyl)ethyl]cyclohexan-1-amine
CID 81355631
2-hydroxy-N-(2-methyl-3-oxo-8-phenyl-1-thia-4-azaspiro[4.5]decan-4-yl)-2,2-diphenylacetamide
CID 15950266
3-(tert-butylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 71669968
[4-tert-butyl-1-[(4-methylphenyl)methyl]cyclohexyl]methanamine
CID 63523406
1-[2-(4-tert-butylpiperidin-1-yl)ethyl]-4-(4-methylphenyl)piperazine
CID 171069605
(3S)-3-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-2-one
CID 786885
2-[[8-tert-butyl-1-(4-methylphenyl)-4-(2-methylphenyl)imino-1,3-diazaspiro[4.5]dec-2-en-2-yl]sulfanyl]acetic acid
CID 171981900
4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile
CID 134090546
N,4-bis(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113187

Frequently Asked Questions

What is the IUPAC name of (2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of (2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one (CID 26477918) is (2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for (2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for (2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one is Cc1ccc(N2C(=O)[C@@H](C)SC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of (2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is PJVWUULMSQJZFS-LSWWBPAMSA-N. The full InChI is InChI=1S/C20H29NOS/c1-14-6-8-17(9-7-14)21-18(22)15(2)23-20(21)12-10-16(11-13-20)19(3,4)5/h6-9,15-16H,10-13H2,1-5H3/t15-,16?,20?/m1/s1.
What are the key properties of (2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one?
(2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 331.53 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 26477918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).