ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate

C21H27N5O4S — CID 95395733

IUPACethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccccc3)CC2)nc1C
InChIInChI=1S/C21H27N5O4S/c1-4-30-19(28)17-14(2)22-20(31-17)24-18(27)15(3)23-21(29)26-12-10-25(11-13-26)16-8-6-5-7-9-16/h5-9,15H,4,10-13H2,1-3H3,(H,23,29)(H,22,24,27)/t15-/m1/s1
InChIKeyZMLOXRYULGWWRN-OAHLLOKOSA-N
MW445.55 g/mol
LogP2.49
Rot. Bonds6

About ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 95395733) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID95395733
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Nameethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccccc3)CC2)nc1C
InChIInChI=1S/C21H27N5O4S/c1-4-30-19(28)17-14(2)22-20(31-17)24-18(27)15(3)23-21(29)26-12-10-25(11-13-26)16-8-6-5-7-9-16/h5-9,15H,4,10-13H2,1-3H3,(H,23,29)(H,22,24,27)/t15-/m1/s1
InChIKeyZMLOXRYULGWWRN-OAHLLOKOSA-N
XLogP2.49
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

N-[(2R)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395725
N-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 53371206
N-[(2R)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95394943
ethyl 4-methyl-2-[[4-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 25251731
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 35271468
ethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2890942
N-[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395341
N-[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 96564267
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 53370060
ethyl 2-[(3-amino-2-methylpropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974660
ethyl 4-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 53368822

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate (CID 95395733) is ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccccc3)CC2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is ZMLOXRYULGWWRN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-4-30-19(28)17-14(2)22-20(31-17)24-18(27)15(3)23-21(29)26-12-10-25(11-13-26)16-8-6-5-7-9-16/h5-9,15H,4,10-13H2,1-3H3,(H,23,29)(H,22,24,27)/t15-/m1/s1.
What are the key properties of ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 445.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 95395733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).