N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide

C25H28N4OS — CID 133278144

IUPACN-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C25H28N4OS/c1-17(30)26-19-13-15-29(16-14-19)24-23-20-9-5-6-10-21(20)31-25(23)28-22(27-24)12-11-18-7-3-2-4-8-18/h2-4,7-8,11-12,19H,5-6,9-10,13-16H2,1H3,(H,26,30)/b12-11+
InChIKeyULXNPRPVMIFPLG-VAWYXSNFSA-N
MW432.59 g/mol
LogP4.85
Rot. Bonds4

About N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide

N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide (PubChem CID 133278144) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
PubChem CID133278144
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC NameN-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C25H28N4OS/c1-17(30)26-19-13-15-29(16-14-19)24-23-20-9-5-6-10-21(20)31-25(23)28-22(27-24)12-11-18-7-3-2-4-8-18/h2-4,7-8,11-12,19H,5-6,9-10,13-16H2,1H3,(H,26,30)/b12-11+
InChIKeyULXNPRPVMIFPLG-VAWYXSNFSA-N
XLogP4.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide (CID 133278144) is N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?
The InChIKey is ULXNPRPVMIFPLG-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-17(30)26-19-13-15-29(16-14-19)24-23-20-9-5-6-10-21(20)31-25(23)28-22(27-24)12-11-18-7-3-2-4-8-18/h2-4,7-8,11-12,19H,5-6,9-10,13-16H2,1H3,(H,26,30)/b12-11+.
What are the key properties of N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?
N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide has a molecular weight of 432.59 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 133278144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).