N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

C19H17FN4O2S2 — CID 50783011

IUPACN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1noc(C)c1CCNC(=O)CSc1ncnc2c1sc1cccc(F)c12
InChIInChI=1S/C19H17FN4O2S2/c1-10-12(11(2)26-24-10)6-7-21-15(25)8-27-19-18-17(22-9-23-19)16-13(20)4-3-5-14(16)28-18/h3-5,9H,6-8H2,1-2H3,(H,21,25)
InChIKeyFRLJNFCRVCHSND-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.04
Rot. Bonds6

About N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 50783011) has the molecular formula C19H17FN4O2S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID50783011
Molecular FormulaC19H17FN4O2S2
Molecular Weight416.50 g/mol
Exact Mass416.08
IUPAC NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1noc(C)c1CCNC(=O)CSc1ncnc2c1sc1cccc(F)c12
InChIInChI=1S/C19H17FN4O2S2/c1-10-12(11(2)26-24-10)6-7-21-15(25)8-27-19-18-17(22-9-23-19)16-13(20)4-3-5-14(16)28-18/h3-5,9H,6-8H2,1-2H3,(H,21,25)
InChIKeyFRLJNFCRVCHSND-UHFFFAOYSA-N
XLogP4.04
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 50783011) is N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is Cc1noc(C)c1CCNC(=O)CSc1ncnc2c1sc1cccc(F)c12.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is FRLJNFCRVCHSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S2/c1-10-12(11(2)26-24-10)6-7-21-15(25)8-27-19-18-17(22-9-23-19)16-13(20)4-3-5-14(16)28-18/h3-5,9H,6-8H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 416.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 50783011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).