N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

C21H18FN5O3S — CID 26077073

IUPACN-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)Cc1csc(NC(=O)c2ccco2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H18FN5O3S/c1-27-9-8-23-19(27)18(13-4-6-14(22)7-5-13)25-17(28)11-15-12-31-21(24-15)26-20(29)16-3-2-10-30-16/h2-10,12,18H,11H2,1H3,(H,25,28)(H,24,26,29)/t18-/m0/s1
InChIKeyYPHHGXFYDYHKEC-SFHVURJKSA-N
MW439.47 g/mol
LogP3.31
Rot. Bonds7

About N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 26077073) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
PubChem CID26077073
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC NameN-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)Cc1csc(NC(=O)c2ccco2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H18FN5O3S/c1-27-9-8-23-19(27)18(13-4-6-14(22)7-5-13)25-17(28)11-15-12-31-21(24-15)26-20(29)16-3-2-10-30-16/h2-10,12,18H,11H2,1H3,(H,25,28)(H,24,26,29)/t18-/m0/s1
InChIKeyYPHHGXFYDYHKEC-SFHVURJKSA-N
XLogP3.31
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide (CID 26077073) is N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide is Cn1ccnc1[C@@H](NC(=O)Cc1csc(NC(=O)c2ccco2)n1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
The InChIKey is YPHHGXFYDYHKEC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-27-9-8-23-19(27)18(13-4-6-14(22)7-5-13)25-17(28)11-15-12-31-21(24-15)26-20(29)16-3-2-10-30-16/h2-10,12,18H,11H2,1H3,(H,25,28)(H,24,26,29)/t18-/m0/s1.
What are the key properties of N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?
N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 26077073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).