2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide

C18H14N4O3S — CID 644419

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H14N4O3S/c23-16(10-26-18-20-13-7-3-4-8-15(13)25-18)19-9-14-11-5-1-2-6-12(11)17(24)22-21-14/h1-8H,9-10H2,(H,19,23)(H,22,24)
InChIKeyFWTAQNBDGXRMSU-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.47
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide (PubChem CID 644419) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
PubChem CID644419
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H14N4O3S/c23-16(10-26-18-20-13-7-3-4-8-15(13)25-18)19-9-14-11-5-1-2-6-12(11)17(24)22-21-14/h1-8H,9-10H2,(H,19,23)(H,22,24)
InChIKeyFWTAQNBDGXRMSU-UHFFFAOYSA-N
XLogP2.47
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
N-[(4-oxo-3H-phthalazin-1-yl)methyl]quinoline-2-carboxamide
CID 121048410
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 41368833
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-N-benzylbenzamide
CID 9006473
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726228
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]acetamide
CID 9291386

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide (CID 644419) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide is O=C(CSc1nc2ccccc2o1)NCc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide?
The InChIKey is FWTAQNBDGXRMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c23-16(10-26-18-20-13-7-3-4-8-15(13)25-18)19-9-14-11-5-1-2-6-12(11)17(24)22-21-14/h1-8H,9-10H2,(H,19,23)(H,22,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide has a molecular weight of 366.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide is sourced from PubChem (CID 644419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).