4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide

C20H25N5O4S — CID 3174528

IUPAC4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCC2CCCO2)c1
InChIInChI=1S/C20H25N5O4S/c1-11-5-3-6-13(9-11)25(12(2)19(27)23-10-14-7-4-8-29-14)20(28)17-15(21)16(18(22)26)24-30-17/h3,5-6,9,12,14H,4,7-8,10,21H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyXFTHKQFQGUFWMT-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.46
Rot. Bonds7

About 4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3174528) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3174528
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCC2CCCO2)c1
InChIInChI=1S/C20H25N5O4S/c1-11-5-3-6-13(9-11)25(12(2)19(27)23-10-14-7-4-8-29-14)20(28)17-15(21)16(18(22)26)24-30-17/h3,5-6,9,12,14H,4,7-8,10,21H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyXFTHKQFQGUFWMT-UHFFFAOYSA-N
XLogP1.46
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.46
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-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide (CID 3174528) is 4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide is Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCC2CCCO2)c1.
What is the InChIKey of 4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is XFTHKQFQGUFWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-11-5-3-6-13(9-11)25(12(2)19(27)23-10-14-7-4-8-29-14)20(28)17-15(21)16(18(22)26)24-30-17/h3,5-6,9,12,14H,4,7-8,10,21H2,1-2H3,(H2,22,26)(H,23,27).
What are the key properties of 4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 431.52 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(3-methylphenyl)-5-N-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3174528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).