2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide

C17H20ClN5O4S2 — CID 135440977

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1
InChIInChI=1S/C17H20ClN5O4S2/c18-12-5-4-11(29(26,27)23-6-2-1-3-7-23)8-13(12)20-16(25)10-28-17-21-14(19)9-15(24)22-17/h4-5,8-9H,1-3,6-7,10H2,(H,20,25)(H3,19,21,22,24)
InChIKeyODKBVBQMMNLZAQ-UHFFFAOYSA-N
MW457.97 g/mol
LogP1.91
Rot. Bonds6

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 135440977) has the molecular formula C17H20ClN5O4S2 and a molecular weight of 457.97 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID135440977
Molecular FormulaC17H20ClN5O4S2
Molecular Weight457.97 g/mol
Exact Mass457.06
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1
InChIInChI=1S/C17H20ClN5O4S2/c18-12-5-4-11(29(26,27)23-6-2-1-3-7-23)8-13(12)20-16(25)10-28-17-21-14(19)9-15(24)22-17/h4-5,8-9H,1-3,6-7,10H2,(H,20,25)(H3,19,21,22,24)
InChIKeyODKBVBQMMNLZAQ-UHFFFAOYSA-N
XLogP1.91
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 135460620
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CID 135485205
CID 4086709
CID 4086709
CID 5051349
CID 5051349
CID 135449795
CID 135449795
CID 135467357
CID 135467357
CID 135480975
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CID 135482498
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CID 135513587

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 135440977) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is ODKBVBQMMNLZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O4S2/c18-12-5-4-11(29(26,27)23-6-2-1-3-7-23)8-13(12)20-16(25)10-28-17-21-14(19)9-15(24)22-17/h4-5,8-9H,1-3,6-7,10H2,(H,20,25)(H3,19,21,22,24).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 457.97 g/mol, XLogP of 1.91, 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-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 135440977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).