ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate

C20H20N4O3S — CID 174920520

IUPACethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(CN)cc2)nc1NC(=O)Nc1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-2-27-19(25)16-17(24-20(26)22-15-6-4-3-5-7-15)23-18(28-16)14-10-8-13(12-21)9-11-14/h3-11H,2,12,21H2,1H3,(H2,22,24,26)
InChIKeyXDYTXBCWSXRFDV-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.09
Rot. Bonds6

About ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate

ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 174920520) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate
PubChem CID174920520
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Nameethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(CN)cc2)nc1NC(=O)Nc1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-2-27-19(25)16-17(24-20(26)22-15-6-4-3-5-7-15)23-18(28-16)14-10-8-13(12-21)9-11-14/h3-11H,2,12,21H2,1H3,(H2,22,24,26)
InChIKeyXDYTXBCWSXRFDV-UHFFFAOYSA-N
XLogP4.09
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate (CID 174920520) is ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(CN)cc2)nc1NC(=O)Nc1ccccc1.
What is the InChIKey of ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is XDYTXBCWSXRFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-27-19(25)16-17(24-20(26)22-15-6-4-3-5-7-15)23-18(28-16)14-10-8-13(12-21)9-11-14/h3-11H,2,12,21H2,1H3,(H2,22,24,26).
What are the key properties of ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)phenyl]-4-(phenylcarbamoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 174920520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).