1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C18H24N4OS — CID 3151613

IUPAC1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)nc3sc4c(c23)CCC(C)C4)CC1
InChIInChI=1S/C18H24N4OS/c1-11-4-5-14-15(10-11)24-18-16(14)17(19-12(2)20-18)22-8-6-21(7-9-22)13(3)23/h11H,4-10H2,1-3H3
InChIKeyWOPYHMUKZLQPFH-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.79
Rot. Bonds1

About 1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 3151613) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID3151613
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)nc3sc4c(c23)CCC(C)C4)CC1
InChIInChI=1S/C18H24N4OS/c1-11-4-5-14-15(10-11)24-18-16(14)17(19-12(2)20-18)22-8-6-21(7-9-22)13(3)23/h11H,4-10H2,1-3H3
InChIKeyWOPYHMUKZLQPFH-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 3151613) is 1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(C)nc3sc4c(c23)CCC(C)C4)CC1.
What is the InChIKey of 1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is WOPYHMUKZLQPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-11-4-5-14-15(10-11)24-18-16(14)17(19-12(2)20-18)22-8-6-21(7-9-22)13(3)23/h11H,4-10H2,1-3H3.
What are the key properties of 1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 344.48 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3151613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).