4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

C25H27FN6O3S — CID 3177514

IUPAC4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N
InChIInChI=1S/C25H27FN6O3S/c26-17-10-8-16(9-11-17)21(24(34)30-18-6-2-1-3-7-18)32(14-15-5-4-12-29-13-15)25(35)22-19(27)20(23(28)33)31-36-22/h4-5,8-13,18,21H,1-3,6-7,14,27H2,(H2,28,33)(H,30,34)
InChIKeyNTEUANKIJGCZPO-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.19
Rot. Bonds8

About 4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177514) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177514
Molecular FormulaC25H27FN6O3S
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Name4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N
InChIInChI=1S/C25H27FN6O3S/c26-17-10-8-16(9-11-17)21(24(34)30-18-6-2-1-3-7-18)32(14-15-5-4-12-29-13-15)25(35)22-19(27)20(23(28)33)31-36-22/h4-5,8-13,18,21H,1-3,6-7,14,27H2,(H2,28,33)(H,30,34)
InChIKeyNTEUANKIJGCZPO-UHFFFAOYSA-N
XLogP3.19
TPSA144.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3177514) is 4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)c1N.
What is the InChIKey of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is NTEUANKIJGCZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S/c26-17-10-8-16(9-11-17)21(24(34)30-18-6-2-1-3-7-18)32(14-15-5-4-12-29-13-15)25(35)22-19(27)20(23(28)33)31-36-22/h4-5,8-13,18,21H,1-3,6-7,14,27H2,(H2,28,33)(H,30,34).
What are the key properties of 4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 510.60 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).