ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate

C18H22N4O4S2 — CID 42208629

IUPACethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3cccs3)n2)CC1
InChIInChI=1S/C18H22N4O4S2/c1-2-26-18(25)22-9-7-21(8-10-22)15(23)6-5-13-12-28-17(19-13)20-16(24)14-4-3-11-27-14/h3-4,11-12H,2,5-10H2,1H3,(H,19,20,24)
InChIKeyRHNWIUYMTVKEDP-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.69
Rot. Bonds6

About ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 42208629) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate
PubChem CID42208629
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC Nameethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3cccs3)n2)CC1
InChIInChI=1S/C18H22N4O4S2/c1-2-26-18(25)22-9-7-21(8-10-22)15(23)6-5-13-12-28-17(19-13)20-16(24)14-4-3-11-27-14/h3-4,11-12H,2,5-10H2,1H3,(H,19,20,24)
InChIKeyRHNWIUYMTVKEDP-UHFFFAOYSA-N
XLogP2.69
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 3238024
CID 3241144
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CID 3243038
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CID 29324595
CID 29324595
CID 37847426
CID 37847426
CID 42208542
CID 42208542
CID 47381051
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CID 53158668
CID 53158668

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate (CID 42208629) is ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3cccs3)n2)CC1.
What is the InChIKey of ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is RHNWIUYMTVKEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-2-26-18(25)22-9-7-21(8-10-22)15(23)6-5-13-12-28-17(19-13)20-16(24)14-4-3-11-27-14/h3-4,11-12H,2,5-10H2,1H3,(H,19,20,24).
What are the key properties of ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42208629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).