4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide

C21H25ClFN5O3S — CID 3180025

IUPAC4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H25ClFN5O3S/c1-2-5-15(20(30)26-11-6-3-4-7-11)28(12-8-9-14(23)13(22)10-12)21(31)18-16(24)17(19(25)29)27-32-18/h8-11,15H,2-7,24H2,1H3,(H2,25,29)(H,26,30)
InChIKeyWOTLKPMGEOZBKW-UHFFFAOYSA-N
MW481.98 g/mol
LogP3.49
Rot. Bonds8

About 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3180025) has the molecular formula C21H25ClFN5O3S and a molecular weight of 481.98 g/mol. Its IUPAC name is 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3180025
Molecular FormulaC21H25ClFN5O3S
Molecular Weight481.98 g/mol
Exact Mass481.14
IUPAC Name4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H25ClFN5O3S/c1-2-5-15(20(30)26-11-6-3-4-7-11)28(12-8-9-14(23)13(22)10-12)21(31)18-16(24)17(19(25)29)27-32-18/h8-11,15H,2-7,24H2,1H3,(H2,25,29)(H,26,30)
InChIKeyWOTLKPMGEOZBKW-UHFFFAOYSA-N
XLogP3.49
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide (CID 3180025) is 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide is CCCC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is WOTLKPMGEOZBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O3S/c1-2-5-15(20(30)26-11-6-3-4-7-11)28(12-8-9-14(23)13(22)10-12)21(31)18-16(24)17(19(25)29)27-32-18/h8-11,15H,2-7,24H2,1H3,(H2,25,29)(H,26,30).
What are the key properties of 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 481.98 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3180025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).