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

C21H30N4O2S — CID 93117616

IUPAC1-[4-[2-[(2S)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCC[C@H](C)c1nc(N2CCN(C(=O)COC)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H30N4O2S/c1-4-14(2)19-22-20(25-11-9-24(10-12-25)17(26)13-27-3)18-15-7-5-6-8-16(15)28-21(18)23-19/h14H,4-13H2,1-3H3/t14-/m0/s1
InChIKeySLZDSSIYEQACFC-AWEZNQCLSA-N
MW402.56 g/mol
LogP3.38
Rot. Bonds5

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-methoxyethanone

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 (PubChem CID 93117616) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 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-methoxyethanone.

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-methoxyethanone
PubChem CID93117616
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
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-methoxyethanone
SMILESCC[C@H](C)c1nc(N2CCN(C(=O)COC)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H30N4O2S/c1-4-14(2)19-22-20(25-11-9-24(10-12-25)17(26)13-27-3)18-15-7-5-6-8-16(15)28-21(18)23-19/h14H,4-13H2,1-3H3/t14-/m0/s1
InChIKeySLZDSSIYEQACFC-AWEZNQCLSA-N
XLogP3.38
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[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-[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
[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
[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
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
1-[4-[(7S)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 93118015

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-methoxyethanone?
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-methoxyethanone (CID 93117616) 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-methoxyethanone.
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-methoxyethanone?
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-methoxyethanone is CC[C@H](C)c1nc(N2CCN(C(=O)COC)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-methoxyethanone?
The InChIKey is SLZDSSIYEQACFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-4-14(2)19-22-20(25-11-9-24(10-12-25)17(26)13-27-3)18-15-7-5-6-8-16(15)28-21(18)23-19/h14H,4-13H2,1-3H3/t14-/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-methoxyethanone?
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 has a molecular weight of 402.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyethanone is sourced from PubChem (CID 93117616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).