N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C23H19N5O3S — CID 2156039

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C23H19N5O3S/c1-13-7-9-15(10-8-13)28-22(30)21-20(16-5-3-4-6-17(16)24-21)26-23(28)32-12-19(29)25-18-11-14(2)31-27-18/h3-11,24H,12H2,1-2H3,(H,25,27,29)
InChIKeyOMANUQJIWNCYRB-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.20
Rot. Bonds5

About N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 2156039) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
PubChem CID2156039
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIInChI=1S/C23H19N5O3S/c1-13-7-9-15(10-8-13)28-22(30)21-20(16-5-3-4-6-17(16)24-21)26-23(28)32-12-19(29)25-18-11-14(2)31-27-18/h3-11,24H,12H2,1-2H3,(H,25,27,29)
InChIKeyOMANUQJIWNCYRB-UHFFFAOYSA-N
XLogP4.20
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 2156039) is N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c([nH]c4ccccc43)c2=O)cc1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
The InChIKey is OMANUQJIWNCYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-13-7-9-15(10-8-13)28-22(30)21-20(16-5-3-4-6-17(16)24-21)26-23(28)32-12-19(29)25-18-11-14(2)31-27-18/h3-11,24H,12H2,1-2H3,(H,25,27,29).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 445.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2156039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).