4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide

C21H26ClN5O3S — CID 3179904

IUPAC4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C21H26ClN5O3S/c1-2-15(20(29)25-13-8-4-5-9-13)27(11-12-7-3-6-10-14(12)22)21(30)18-16(23)17(19(24)28)26-31-18/h3,6-7,10,13,15H,2,4-5,8-9,11,23H2,1H3,(H2,24,28)(H,25,29)
InChIKeyQKILFRZBFRCKBF-UHFFFAOYSA-N
MW463.99 g/mol
LogP2.96
Rot. Bonds8

About 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3179904) has the molecular formula C21H26ClN5O3S and a molecular weight of 463.99 g/mol. Its IUPAC name is 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3179904
Molecular FormulaC21H26ClN5O3S
Molecular Weight463.99 g/mol
Exact Mass463.14
IUPAC Name4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C21H26ClN5O3S/c1-2-15(20(29)25-13-8-4-5-9-13)27(11-12-7-3-6-10-14(12)22)21(30)18-16(23)17(19(24)28)26-31-18/h3,6-7,10,13,15H,2,4-5,8-9,11,23H2,1H3,(H2,24,28)(H,25,29)
InChIKeyQKILFRZBFRCKBF-UHFFFAOYSA-N
XLogP2.96
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 52.96
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-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide (CID 3179904) is 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is QKILFRZBFRCKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3S/c1-2-15(20(29)25-13-8-4-5-9-13)27(11-12-7-3-6-10-14(12)22)21(30)18-16(23)17(19(24)28)26-31-18/h3,6-7,10,13,15H,2,4-5,8-9,11,23H2,1H3,(H2,24,28)(H,25,29).
What are the key properties of 4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 463.99 g/mol, XLogP of 2.96, 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-[(2-chlorophenyl)methyl]-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3179904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).