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

C22H25FN4OS — CID 1284207

IUPAC4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(CN2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1F
InChIInChI=1S/C22H25FN4OS/c1-28-18-7-6-15(12-17(18)23)13-26-8-10-27(11-9-26)21-20-16-4-2-3-5-19(16)29-22(20)25-14-24-21/h6-7,12,14H,2-5,8-11,13H2,1H3
InChIKeyNBEKHVRQOFREOQ-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.04
Rot. Bonds4

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

4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 1284207) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID1284207
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(CN2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1F
InChIInChI=1S/C22H25FN4OS/c1-28-18-7-6-15(12-17(18)23)13-26-8-10-27(11-9-26)21-20-16-4-2-3-5-19(16)29-22(20)25-14-24-21/h6-7,12,14H,2-5,8-11,13H2,1H3
InChIKeyNBEKHVRQOFREOQ-UHFFFAOYSA-N
XLogP4.04
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-Dimethyl-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 1999904
N-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457693
3-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
CID 1948833
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 2401215
4-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 982736
5-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-4-piperidin-1-yl-thieno[2,3-d]pyrimidine
CID 2958647
4-[4-(3-Fluoro-4-methoxybenzyl)piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3801413
4-[4-(5-Fluoro-2-methoxybenzyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 4389209
MRGPRX1 agonist 3
CID 9212907
N-(4-methoxyphenyl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 16667010
N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 23631944
1-(4-Fluorophenoxy)-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propan-2-ol
CID 24886595

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 1284207) is 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1ccc(CN2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1F.
What is the InChIKey of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is NBEKHVRQOFREOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-28-18-7-6-15(12-17(18)23)13-26-8-10-27(11-9-26)21-20-16-4-2-3-5-19(16)29-22(20)25-14-24-21/h6-7,12,14H,2-5,8-11,13H2,1H3.
What are the key properties of 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 412.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 1284207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).