N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

C21H20FN5O3S2 — CID 93072078

IUPACN-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc3n(C[C@H]4CCCO4)c(=O)c4sccc4n23)cc1F
InChIInChI=1S/C21H20FN5O3S2/c1-12-4-5-13(9-15(12)22)23-17(28)11-32-21-25-24-20-26(10-14-3-2-7-30-14)19(29)18-16(27(20)21)6-8-31-18/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H,23,28)/t14-/m1/s1
InChIKeyDPBLNKYOOLJMRA-CQSZACIVSA-N
MW473.56 g/mol
LogP3.46
Rot. Bonds6

About N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (PubChem CID 93072078) has the molecular formula C21H20FN5O3S2 and a molecular weight of 473.56 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
PubChem CID93072078
Molecular FormulaC21H20FN5O3S2
Molecular Weight473.56 g/mol
Exact Mass473.10
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc3n(C[C@H]4CCCO4)c(=O)c4sccc4n23)cc1F
InChIInChI=1S/C21H20FN5O3S2/c1-12-4-5-13(9-15(12)22)23-17(28)11-32-21-25-24-20-26(10-14-3-2-7-30-14)19(29)18-16(27(20)21)6-8-31-18/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H,23,28)/t14-/m1/s1
InChIKeyDPBLNKYOOLJMRA-CQSZACIVSA-N
XLogP3.46
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(4-fluorophenyl)-2-[[7-oxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 93072061
N-(2,5-dimethylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 93072084
N-(3-methoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 93072040
N-(4-ethoxyphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 93072036
N-(2-chloro-4-methylphenyl)-2-[[7-oxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 93072073
N-(2-methoxyphenyl)-2-[[7-oxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 93072047
N-(3,4-difluorophenyl)-2-[7,12-dioxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113621
N-(3,4-dimethylphenyl)-2-[7,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113586
N-(3-fluoro-4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259136
12-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50743084
2-[(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 50785725
N-(4-acetylphenyl)-2-[7,12-dioxo-8-(oxolan-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199546

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (CID 93072078) is N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc3n(C[C@H]4CCCO4)c(=O)c4sccc4n23)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The InChIKey is DPBLNKYOOLJMRA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20FN5O3S2/c1-12-4-5-13(9-15(12)22)23-17(28)11-32-21-25-24-20-26(10-14-3-2-7-30-14)19(29)18-16(27(20)21)6-8-31-18/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H,23,28)/t14-/m1/s1.
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide has a molecular weight of 473.56 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[[7-oxo-8-[[(2R)-oxolan-2-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is sourced from PubChem (CID 93072078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).