benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate

C26H23FN6O4S — CID 167523970

IUPACbenzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(NC(=O)OCc3ccccc3)nc2)s1
InChIInChI=1S/C26H23FN6O4S/c1-15(24(29)35)33(19-10-8-18(27)9-11-19)25-32-23(28)22(38-25)21(34)17-7-12-20(30-13-17)31-26(36)37-14-16-5-3-2-4-6-16/h2-13,15H,14,28H2,1H3,(H2,29,35)(H,30,31,36)
InChIKeyBZIXUQZCLCCQDU-UHFFFAOYSA-N
MW534.57 g/mol
LogP4.25
Rot. Bonds9

About benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate

benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate (PubChem CID 167523970) has the molecular formula C26H23FN6O4S and a molecular weight of 534.57 g/mol. Its IUPAC name is benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate
PubChem CID167523970
Molecular FormulaC26H23FN6O4S
Molecular Weight534.57 g/mol
Exact Mass534.15
IUPAC Namebenzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(NC(=O)OCc3ccccc3)nc2)s1
InChIInChI=1S/C26H23FN6O4S/c1-15(24(29)35)33(19-10-8-18(27)9-11-19)25-32-23(28)22(38-25)21(34)17-7-12-20(30-13-17)31-26(36)37-14-16-5-3-2-4-6-16/h2-13,15H,14,28H2,1H3,(H2,29,35)(H,30,31,36)
InChIKeyBZIXUQZCLCCQDU-UHFFFAOYSA-N
XLogP4.25
TPSA153.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate?
The IUPAC name of benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate (CID 167523970) is benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(NC(=O)OCc3ccccc3)nc2)s1.
What is the InChIKey of benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate?
The InChIKey is BZIXUQZCLCCQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O4S/c1-15(24(29)35)33(19-10-8-18(27)9-11-19)25-32-23(28)22(38-25)21(34)17-7-12-20(30-13-17)31-26(36)37-14-16-5-3-2-4-6-16/h2-13,15H,14,28H2,1H3,(H2,29,35)(H,30,31,36).
What are the key properties of benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate?
benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate has a molecular weight of 534.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-fluoroanilino)-1,3-thiazole-5-carbonyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 167523970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).