2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide

C34H30N4O2S2 — CID 4176805

IUPAC2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide
SMILESO=C(CSCc1ccccc1)Nc1ccc(-c2cnc(-c3ccc(NC(=O)CSCc4ccccc4)cc3)nc2)cc1
InChIInChI=1S/C34H30N4O2S2/c39-32(23-41-21-25-7-3-1-4-8-25)37-30-15-11-27(12-16-30)29-19-35-34(36-20-29)28-13-17-31(18-14-28)38-33(40)24-42-22-26-9-5-2-6-10-26/h1-20H,21-24H2,(H,37,39)(H,38,40)
InChIKeyYLLJBJOOWZOPAF-UHFFFAOYSA-N
MW590.77 g/mol
LogP7.55
Rot. Bonds12

About 2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide

2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 4176805) has the molecular formula C34H30N4O2S2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide
PubChem CID4176805
Molecular FormulaC34H30N4O2S2
Molecular Weight590.77 g/mol
Exact Mass590.18
IUPAC Name2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide
SMILESO=C(CSCc1ccccc1)Nc1ccc(-c2cnc(-c3ccc(NC(=O)CSCc4ccccc4)cc3)nc2)cc1
InChIInChI=1S/C34H30N4O2S2/c39-32(23-41-21-25-7-3-1-4-8-25)37-30-15-11-27(12-16-30)29-19-35-34(36-20-29)28-13-17-31(18-14-28)38-33(40)24-42-22-26-9-5-2-6-10-26/h1-20H,21-24H2,(H,37,39)(H,38,40)
InChIKeyYLLJBJOOWZOPAF-UHFFFAOYSA-N
XLogP7.55
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-N-phenylacetamide
CID 584914
2-benzylsulfanyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532239
2-benzylsulfanyl-N-pyrimidin-2-ylacetamide
CID 4167092
2-benzylsulfanyl-N-naphthalen-2-ylacetamide
CID 2558119
4-[(2-anilino-2-oxoethyl)sulfanylmethyl]benzoate
CID 5012492
2-benzylsulfanyl-N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]acetamide
CID 41213085
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450
4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid
CID 63650192
2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide
CID 47128547
2-benzylsulfanyl-N-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 1293770

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide (CID 4176805) is 2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide is O=C(CSCc1ccccc1)Nc1ccc(-c2cnc(-c3ccc(NC(=O)CSCc4ccccc4)cc3)nc2)cc1.
What is the InChIKey of 2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is YLLJBJOOWZOPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O2S2/c39-32(23-41-21-25-7-3-1-4-8-25)37-30-15-11-27(12-16-30)29-19-35-34(36-20-29)28-13-17-31(18-14-28)38-33(40)24-42-22-26-9-5-2-6-10-26/h1-20H,21-24H2,(H,37,39)(H,38,40).
What are the key properties of 2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide?
2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 590.77 g/mol, XLogP of 7.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 4176805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).