1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

C22H32N4OS — CID 93117592

IUPAC1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC[C@H](C)c1nc(N2CCN(C(=O)C(C)C)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H32N4OS/c1-5-15(4)19-23-20(25-10-12-26(13-11-25)22(27)14(2)3)18-16-8-6-7-9-17(16)28-21(18)24-19/h14-15H,5-13H2,1-4H3/t15-/m0/s1
InChIKeyYVSADGLEGZUFLF-HNNXBMFYSA-N
MW400.59 g/mol
LogP4.39
Rot. Bonds4

About 1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 93117592) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID93117592
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC[C@H](C)c1nc(N2CCN(C(=O)C(C)C)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C22H32N4OS/c1-5-15(4)19-23-20(25-10-12-26(13-11-25)22(27)14(2)3)18-16-8-6-7-9-17(16)28-21(18)24-19/h14-15H,5-13H2,1-4H3/t15-/m0/s1
InChIKeyYVSADGLEGZUFLF-HNNXBMFYSA-N
XLogP4.39
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 93117626
1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 93117616
4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide
CID 93118265
4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 93122778
1-[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93122706
[4-[5-[(2S)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 93122717
[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 93122758
[4-[5-[(2S)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 93122675
[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 93122735
5-[(2S)-butan-2-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 93122855
1-[4-[(7S)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 93117947
1-[4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
CID 93117936

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 93117592) is 1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is CC[C@H](C)c1nc(N2CCN(C(=O)C(C)C)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is YVSADGLEGZUFLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-5-15(4)19-23-20(25-10-12-26(13-11-25)22(27)14(2)3)18-16-8-6-7-9-17(16)28-21(18)24-19/h14-15H,5-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 400.59 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 93117592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).