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

C24H25FN6O3S — CID 3177546

IUPAC4-amino-5-N-[2-(cyclopentylamino)-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)NC2CCCC2)c2ccc(F)cc2)c1N
InChIInChI=1S/C24H25FN6O3S/c25-16-9-7-15(8-10-16)20(23(33)29-17-5-1-2-6-17)31(13-14-4-3-11-28-12-14)24(34)21-18(26)19(22(27)32)30-35-21/h3-4,7-12,17,20H,1-2,5-6,13,26H2,(H2,27,32)(H,29,33)
InChIKeyJGSWIMSXYCVROG-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.80
Rot. Bonds8

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

4-amino-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177546) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177546
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Name4-amino-5-N-[2-(cyclopentylamino)-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)NC2CCCC2)c2ccc(F)cc2)c1N
InChIInChI=1S/C24H25FN6O3S/c25-16-9-7-15(8-10-16)20(23(33)29-17-5-1-2-6-17)31(13-14-4-3-11-28-12-14)24(34)21-18(26)19(22(27)32)30-35-21/h3-4,7-12,17,20H,1-2,5-6,13,26H2,(H2,27,32)(H,29,33)
InChIKeyJGSWIMSXYCVROG-UHFFFAOYSA-N
XLogP2.80
TPSA144.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.80
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-(cyclopentylamino)-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-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3177546) is 4-amino-5-N-[2-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-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)NC2CCCC2)c2ccc(F)cc2)c1N.
What is the InChIKey of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is JGSWIMSXYCVROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c25-16-9-7-15(8-10-16)20(23(33)29-17-5-1-2-6-17)31(13-14-4-3-11-28-12-14)24(34)21-18(26)19(22(27)32)30-35-21/h3-4,7-12,17,20H,1-2,5-6,13,26H2,(H2,27,32)(H,29,33).
What are the key properties of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 496.57 g/mol, XLogP of 2.80, 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-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).