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

C20H18FN5O3S2 — CID 93072061

IUPACN-(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
SMILESO=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccc(F)cc1
InChIInChI=1S/C20H18FN5O3S2/c21-12-3-5-13(6-4-12)22-16(27)11-31-20-24-23-19-25(10-14-2-1-8-29-14)18(28)17-15(26(19)20)7-9-30-17/h3-7,9,14H,1-2,8,10-11H2,(H,22,27)/t14-/m0/s1
InChIKeyUNSYWPJTRLLYIG-AWEZNQCLSA-N
MW459.53 g/mol
LogP3.15
Rot. Bonds6

About 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

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 (PubChem CID 93072061) has the molecular formula C20H18FN5O3S2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID93072061
Molecular FormulaC20H18FN5O3S2
Molecular Weight459.53 g/mol
Exact Mass459.08
IUPAC NameN-(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
SMILESO=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccc(F)cc1
InChIInChI=1S/C20H18FN5O3S2/c21-12-3-5-13(6-4-12)22-16(27)11-31-20-24-23-19-25(10-14-2-1-8-29-14)18(28)17-15(26(19)20)7-9-30-17/h3-7,9,14H,1-2,8,10-11H2,(H,22,27)/t14-/m0/s1
InChIKeyUNSYWPJTRLLYIG-AWEZNQCLSA-N
XLogP3.15
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-(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-(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-(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-(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
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
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
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-(2,6-dimethylphenyl)-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785030
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-fluorophenyl)-2-[[8-(furan-2-ylmethyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785119

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is UNSYWPJTRLLYIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18FN5O3S2/c21-12-3-5-13(6-4-12)22-16(27)11-31-20-24-23-19-25(10-14-2-1-8-29-14)18(28)17-15(26(19)20)7-9-30-17/h3-7,9,14H,1-2,8,10-11H2,(H,22,27)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93072061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).