4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile

C22H23N5S — CID 99784284

IUPAC4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile
SMILESC[C@H]1CN(Cc2ccc(C#N)cc2)CCN1c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C22H23N5S/c1-15-12-26(13-17-7-5-16(11-23)6-8-17)9-10-27(15)21-20-18-3-2-4-19(18)28-22(20)25-14-24-21/h5-8,14-15H,2-4,9-10,12-13H2,1H3/t15-/m0/s1
InChIKeyKKFQIMCDNZIRSL-HNNXBMFYSA-N
MW389.53 g/mol
LogP3.76
Rot. Bonds3

About 4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile

4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 99784284) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is 4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID99784284
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile
SMILESC[C@H]1CN(Cc2ccc(C#N)cc2)CCN1c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C22H23N5S/c1-15-12-26(13-17-7-5-16(11-23)6-8-17)9-10-27(15)21-20-18-3-2-4-19(18)28-22(20)25-14-24-21/h5-8,14-15H,2-4,9-10,12-13H2,1H3/t15-/m0/s1
InChIKeyKKFQIMCDNZIRSL-HNNXBMFYSA-N
XLogP3.76
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

(7R)-7-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 95617591
4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile
CID 91552176
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2918414
4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234019
12-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 35477883
N-[(3R)-1-benzylpyrrolidin-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9109166
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile
CID 26019315
(3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 97248159
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305
2-[(2S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
CID 97075973
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 51286391
4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 98087383

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile (CID 99784284) is 4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile is C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1c1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is KKFQIMCDNZIRSL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N5S/c1-15-12-26(13-17-7-5-16(11-23)6-8-17)9-10-27(15)21-20-18-3-2-4-19(18)28-22(20)25-14-24-21/h5-8,14-15H,2-4,9-10,12-13H2,1H3/t15-/m0/s1.
What are the key properties of 4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile?
4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 389.53 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 99784284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).