3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid

C15H17N5O3S2 — CID 118205799

IUPAC3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1nc(C)c(-c2csc(CC#N)n2)s1
InChIInChI=1S/C15H17N5O3S2/c1-3-20(7-5-12(21)22)15(23)19-14-17-9(2)13(25-14)10-8-24-11(18-10)4-6-16/h8H,3-5,7H2,1-2H3,(H,21,22)(H,17,19,23)
InChIKeyPBOQRJRXCMVEIF-UHFFFAOYSA-N
MW379.47 g/mol
LogP2.97
Rot. Bonds7

About 3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid

3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid (PubChem CID 118205799) has the molecular formula C15H17N5O3S2 and a molecular weight of 379.47 g/mol. Its IUPAC name is 3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid
PubChem CID118205799
Molecular FormulaC15H17N5O3S2
Molecular Weight379.47 g/mol
Exact Mass379.08
IUPAC Name3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1nc(C)c(-c2csc(CC#N)n2)s1
InChIInChI=1S/C15H17N5O3S2/c1-3-20(7-5-12(21)22)15(23)19-14-17-9(2)13(25-14)10-8-24-11(18-10)4-6-16/h8H,3-5,7H2,1-2H3,(H,21,22)(H,17,19,23)
InChIKeyPBOQRJRXCMVEIF-UHFFFAOYSA-N
XLogP2.97
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid (CID 118205799) is 3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)Nc1nc(C)c(-c2csc(CC#N)n2)s1.
What is the InChIKey of 3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid?
The InChIKey is PBOQRJRXCMVEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S2/c1-3-20(7-5-12(21)22)15(23)19-14-17-9(2)13(25-14)10-8-24-11(18-10)4-6-16/h8H,3-5,7H2,1-2H3,(H,21,22)(H,17,19,23).
What are the key properties of 3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid?
3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid has a molecular weight of 379.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(cyanomethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]carbamoyl-ethylamino]propanoic acid is sourced from PubChem (CID 118205799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).