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

C25H38N4S — CID 93122855

IUPAC5-[(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
SMILESCC[C@H](C)c1nc(N2CCC(N3CCCCC3)CC2)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C25H38N4S/c1-3-18(2)23-26-24(22-20-10-6-4-7-11-21(20)30-25(22)27-23)29-16-12-19(13-17-29)28-14-8-5-9-15-28/h18-19H,3-17H2,1-2H3/t18-/m0/s1
InChIKeyVHGGHHLNKMXECJ-SFHVURJKSA-N
MW426.67 g/mol
LogP5.93
Rot. Bonds4

About 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

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 (PubChem CID 93122855) has the molecular formula C25H38N4S and a molecular weight of 426.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID93122855
Molecular FormulaC25H38N4S
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Name5-[(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
SMILESCC[C@H](C)c1nc(N2CCC(N3CCCCC3)CC2)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C25H38N4S/c1-3-18(2)23-26-24(22-20-10-6-4-7-11-21(20)30-25(22)27-23)29-16-12-19(13-17-29)28-14-8-5-9-15-28/h18-19H,3-17H2,1-2H3/t18-/m0/s1
InChIKeyVHGGHHLNKMXECJ-SFHVURJKSA-N
XLogP5.93
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 93122778
5-propan-2-yl-3-pyrrolidin-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 24716007
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-[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
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-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 97499671
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)c1nc(N2CCC(N3CCCCC3)CC2)c2c3c(sc2n1)CCCCC3.
What is the InChIKey of 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?
The InChIKey is VHGGHHLNKMXECJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H38N4S/c1-3-18(2)23-26-24(22-20-10-6-4-7-11-21(20)30-25(22)27-23)29-16-12-19(13-17-29)28-14-8-5-9-15-28/h18-19H,3-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 426.67 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93122855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).