(4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate

C20H13FN4O4S2 — CID 121464892

IUPAC(4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
SMILESO=C(NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1)OCc1ccc(F)cc1
InChIInChI=1S/C20H13FN4O4S2/c21-12-3-1-11(2-4-12)10-29-20(28)25-16(26)13-6-8-30-18(13)24-17(27)19-23-14-9-22-7-5-15(14)31-19/h1-9H,10H2,(H,24,27)(H,25,26,28)
InChIKeyCHTMPJKYPIHJCG-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.21
Rot. Bonds5

About (4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate

(4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate (PubChem CID 121464892) has the molecular formula C20H13FN4O4S2 and a molecular weight of 456.48 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
PubChem CID121464892
Molecular FormulaC20H13FN4O4S2
Molecular Weight456.48 g/mol
Exact Mass456.04
IUPAC Name(4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate
SMILESO=C(NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1)OCc1ccc(F)cc1
InChIInChI=1S/C20H13FN4O4S2/c21-12-3-1-11(2-4-12)10-29-20(28)25-16(26)13-6-8-30-18(13)24-17(27)19-23-14-9-22-7-5-15(14)31-19/h1-9H,10H2,(H,24,27)(H,25,26,28)
InChIKeyCHTMPJKYPIHJCG-UHFFFAOYSA-N
XLogP4.21
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The IUPAC name of (4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate (CID 121464892) is (4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate.
What is the SMILES notation for (4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The canonical SMILES for (4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate is O=C(NC(=O)c1ccsc1NC(=O)c1nc2cnccc2s1)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
The InChIKey is CHTMPJKYPIHJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O4S2/c21-12-3-1-11(2-4-12)10-29-20(28)25-16(26)13-6-8-30-18(13)24-17(27)19-23-14-9-22-7-5-15(14)31-19/h1-9H,10H2,(H,24,27)(H,25,26,28).
What are the key properties of (4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate?
(4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate has a molecular weight of 456.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-[2-([1,3]thiazolo[4,5-c]pyridine-2-carbonylamino)thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121464892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).