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

C18H19ClFN5O3S — CID 3179781

IUPAC4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCC2)c2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C18H19ClFN5O3S/c19-11-7-10(5-6-12(11)20)25(8-13(26)23-9-3-1-2-4-9)18(28)16-14(21)15(17(22)27)24-29-16/h5-7,9H,1-4,8,21H2,(H2,22,27)(H,23,26)
InChIKeyOAUISCKWZOGYMD-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.32
Rot. Bonds6

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

4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3179781) has the molecular formula C18H19ClFN5O3S and a molecular weight of 439.90 g/mol. Its IUPAC name is 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3179781
Molecular FormulaC18H19ClFN5O3S
Molecular Weight439.90 g/mol
Exact Mass439.09
IUPAC Name4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCC2)c2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C18H19ClFN5O3S/c19-11-7-10(5-6-12(11)20)25(8-13(26)23-9-3-1-2-4-9)18(28)16-14(21)15(17(22)27)24-29-16/h5-7,9H,1-4,8,21H2,(H2,22,27)(H,23,26)
InChIKeyOAUISCKWZOGYMD-UHFFFAOYSA-N
XLogP2.32
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.32
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-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3179781) is 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(CC(=O)NC2CCCC2)c2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is OAUISCKWZOGYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5O3S/c19-11-7-10(5-6-12(11)20)25(8-13(26)23-9-3-1-2-4-9)18(28)16-14(21)15(17(22)27)24-29-16/h5-7,9H,1-4,8,21H2,(H2,22,27)(H,23,26).
What are the key properties of 4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(3-chloro-4-fluorophenyl)-5-N-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 439.90 g/mol, XLogP of 2.32, 6 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-[2-(cyclopentylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3179781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).