2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

C17H21N5O4S2 — CID 135449795

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C17H21N5O4S2/c18-14-10-15(23)21-17(20-14)27-11-16(24)19-12-5-4-6-13(9-12)28(25,26)22-7-2-1-3-8-22/h4-6,9-10H,1-3,7-8,11H2,(H,19,24)(H3,18,20,21,23)
InChIKeyHPLMQTGVIGOTES-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.26
Rot. Bonds6

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 135449795) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID135449795
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1
InChIInChI=1S/C17H21N5O4S2/c18-14-10-15(23)21-17(20-14)27-11-16(24)19-12-5-4-6-13(9-12)28(25,26)22-7-2-1-3-8-22/h4-6,9-10H,1-3,7-8,11H2,(H,19,24)(H3,18,20,21,23)
InChIKeyHPLMQTGVIGOTES-UHFFFAOYSA-N
XLogP1.26
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 135449795) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is HPLMQTGVIGOTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c18-14-10-15(23)21-17(20-14)27-11-16(24)19-12-5-4-6-13(9-12)28(25,26)22-7-2-1-3-8-22/h4-6,9-10H,1-3,7-8,11H2,(H,19,24)(H3,18,20,21,23).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 423.52 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 135449795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).