4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C22H26N4OS — CID 1234019

IUPAC4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1cccc(N2CCN(c3ncnc4sc5c(c34)CCCC5)C[C@@H]2C)c1
InChIInChI=1S/C22H26N4OS/c1-15-13-25(10-11-26(15)16-6-5-7-17(12-16)27-2)21-20-18-8-3-4-9-19(18)28-22(20)24-14-23-21/h5-7,12,14-15H,3-4,8-11,13H2,1-2H3/t15-/m0/s1
InChIKeyRQNNYRNDVAMSBX-HNNXBMFYSA-N
MW394.54 g/mol
LogP4.29
Rot. Bonds3

About 4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 1234019) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID1234019
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1cccc(N2CCN(c3ncnc4sc5c(c34)CCCC5)C[C@@H]2C)c1
InChIInChI=1S/C22H26N4OS/c1-15-13-25(10-11-26(15)16-6-5-7-17(12-16)27-2)21-20-18-8-3-4-9-19(18)28-22(20)24-14-23-21/h5-7,12,14-15H,3-4,8-11,13H2,1-2H3/t15-/m0/s1
InChIKeyRQNNYRNDVAMSBX-HNNXBMFYSA-N
XLogP4.29
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9181262
12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 78898509
5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 166394513
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
2-ethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)morpholine
CID 43055518
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635683
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 3818506
5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 18095922
4-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 17418980
4-[[12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 4794885

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 1234019) is 4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1cccc(N2CCN(c3ncnc4sc5c(c34)CCCC5)C[C@@H]2C)c1.
What is the InChIKey of 4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is RQNNYRNDVAMSBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-15-13-25(10-11-26(15)16-6-5-7-17(12-16)27-2)21-20-18-8-3-4-9-19(18)28-22(20)24-14-23-21/h5-7,12,14-15H,3-4,8-11,13H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 394.54 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 1234019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).