2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone

C27H43N5O2S — CID 130241388

IUPAC2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone
SMILESCCCCN(C)c1nc(CC(=O)N2CCC(N(CC)CCOC)CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C27H43N5O2S/c1-5-7-14-30(3)26-25-21-10-8-9-11-22(21)35-27(25)29-23(28-26)19-24(33)32-15-12-20(13-16-32)31(6-2)17-18-34-4/h20H,5-19H2,1-4H3
InChIKeyZLTMUGDMSRZINP-UHFFFAOYSA-N
MW501.74 g/mol
LogP4.31
Rot. Bonds11

About 2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone

2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone (PubChem CID 130241388) has the molecular formula C27H43N5O2S and a molecular weight of 501.74 g/mol. Its IUPAC name is 2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone
PubChem CID130241388
Molecular FormulaC27H43N5O2S
Molecular Weight501.74 g/mol
Exact Mass501.31
IUPAC Name2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone
SMILESCCCCN(C)c1nc(CC(=O)N2CCC(N(CC)CCOC)CC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C27H43N5O2S/c1-5-7-14-30(3)26-25-21-10-8-9-11-22(21)35-27(25)29-23(28-26)19-24(33)32-15-12-20(13-16-32)31(6-2)17-18-34-4/h20H,5-19H2,1-4H3
InChIKeyZLTMUGDMSRZINP-UHFFFAOYSA-N
XLogP4.31
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.74
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone (CID 130241388) is 2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone is CCCCN(C)c1nc(CC(=O)N2CCC(N(CC)CCOC)CC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone?
The InChIKey is ZLTMUGDMSRZINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O2S/c1-5-7-14-30(3)26-25-21-10-8-9-11-22(21)35-27(25)29-23(28-26)19-24(33)32-15-12-20(13-16-32)31(6-2)17-18-34-4/h20H,5-19H2,1-4H3.
What are the key properties of 2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone?
2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone has a molecular weight of 501.74 g/mol, XLogP of 4.31, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 130241388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).