2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide

C29H36N4O4S — CID 135262955

IUPAC2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide
SMILESCc1ccc(C(NC(=O)Cc2ccc(N3CCS(=O)(=O)CC3)cn2)c2ccc(C)o2)c(N2CCCCC2)c1
InChIInChI=1S/C29H36N4O4S/c1-21-6-10-25(26(18-21)33-12-4-3-5-13-33)29(27-11-7-22(2)37-27)31-28(34)19-23-8-9-24(20-30-23)32-14-16-38(35,36)17-15-32/h6-11,18,20,29H,3-5,12-17,19H2,1-2H3,(H,31,34)
InChIKeyJDQCGSGTIJCGQE-UHFFFAOYSA-N
MW536.70 g/mol
LogP3.96
Rot. Bonds7

About 2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide

2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide (PubChem CID 135262955) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide
PubChem CID135262955
Molecular FormulaC29H36N4O4S
Molecular Weight536.70 g/mol
Exact Mass536.25
IUPAC Name2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide
SMILESCc1ccc(C(NC(=O)Cc2ccc(N3CCS(=O)(=O)CC3)cn2)c2ccc(C)o2)c(N2CCCCC2)c1
InChIInChI=1S/C29H36N4O4S/c1-21-6-10-25(26(18-21)33-12-4-3-5-13-33)29(27-11-7-22(2)37-27)31-28(34)19-23-8-9-24(20-30-23)32-14-16-38(35,36)17-15-32/h6-11,18,20,29H,3-5,12-17,19H2,1-2H3,(H,31,34)
InChIKeyJDQCGSGTIJCGQE-UHFFFAOYSA-N
XLogP3.96
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[(5-methylfuran-2-yl)-[4-methyl-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 135263197
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 135263084
N-[(2-bromo-4-methylphenyl)-phenylmethyl]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 135262987
disodium;N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]-1-[3-(2-phosphonatoethyl)-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 167431634
N-[5-(azepan-1-yl)-2-pyridinyl]propanamide
CID 39072195
1-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
CID 114083488
2-(5-methyl-1,2-oxazol-3-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110424986
5-(azepan-1-yl)-N-(2,4-dimethylphenyl)pyridine-2-carboxamide
CID 109196864
2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922502
ethane;2-ethyl-5-piperidin-1-ylpyridine
CID 144862663
1-(5-methylfuran-2-yl)-2-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]ethanone
CID 158028049
2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]-N-[[2-(azepan-1-yl)-4-methoxyphenyl]-phenylmethyl]acetamide
CID 135263402

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide (CID 135262955) is 2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide is Cc1ccc(C(NC(=O)Cc2ccc(N3CCS(=O)(=O)CC3)cn2)c2ccc(C)o2)c(N2CCCCC2)c1.
What is the InChIKey of 2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide?
The InChIKey is JDQCGSGTIJCGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-21-6-10-25(26(18-21)33-12-4-3-5-13-33)29(27-11-7-22(2)37-27)31-28(34)19-23-8-9-24(20-30-23)32-14-16-38(35,36)17-15-32/h6-11,18,20,29H,3-5,12-17,19H2,1-2H3,(H,31,34).
What are the key properties of 2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide?
2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide has a molecular weight of 536.70 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-N-[(5-methylfuran-2-yl)-(4-methyl-2-piperidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 135262955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).