4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

C21H29N5O3S — CID 3179456

IUPAC4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESCCCC(C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
InChIInChI=1S/C21H29N5O3S/c1-4-8-15(20(28)24-12-11-13(2)3)26(14-9-6-5-7-10-14)21(29)18-16(22)17(19(23)27)25-30-18/h5-7,9-10,13,15H,4,8,11-12,22H2,1-3H3,(H2,23,27)(H,24,28)
InChIKeyGAVIVNUNMGCVNV-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.80
Rot. Bonds10

About 4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3179456) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
PubChem CID3179456
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESCCCC(C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
InChIInChI=1S/C21H29N5O3S/c1-4-8-15(20(28)24-12-11-13(2)3)26(14-9-6-5-7-10-14)21(29)18-16(22)17(19(23)27)25-30-18/h5-7,9-10,13,15H,4,8,11-12,22H2,1-3H3,(H2,23,27)(H,24,28)
InChIKeyGAVIVNUNMGCVNV-UHFFFAOYSA-N
XLogP2.80
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 51423680
4-amino-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4195690
4-amino-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25311765
4-amino-5-N-(4-methoxyphenyl)-5-N-[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3179503
4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179576
4-amino-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179520
4-amino-5-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3190390
4-amino-5-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 25307429
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586740
4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(3-hydroxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586635
4-amino-5-N-(3-fluorophenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179529
4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 25311784

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (CID 3179456) is 4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is CCCC(C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1.
What is the InChIKey of 4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is GAVIVNUNMGCVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-4-8-15(20(28)24-12-11-13(2)3)26(14-9-6-5-7-10-14)21(29)18-16(22)17(19(23)27)25-30-18/h5-7,9-10,13,15H,4,8,11-12,22H2,1-3H3,(H2,23,27)(H,24,28).
What are the key properties of 4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 431.56 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3179456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).