ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate

C29H39N7O3S2 — CID 129016630

IUPACethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(C)cs4)c(CN4CCCC4CC)s3)cn2)CC1
InChIInChI=1S/C29H39N7O3S2/c1-4-21-7-6-9-36(21)18-24-27(23-15-20(3)19-40-23)32-29(41-24)33-28(38)22-16-31-25(17-30-22)35-13-11-34(12-14-35)10-8-26(37)39-5-2/h15-17,19,21H,4-14,18H2,1-3H3,(H,32,33,38)
InChIKeyQCCNAHAEVLFJEP-UHFFFAOYSA-N
MW597.81 g/mol
LogP4.67
Rot. Bonds11

About ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (PubChem CID 129016630) has the molecular formula C29H39N7O3S2 and a molecular weight of 597.81 g/mol. Its IUPAC name is ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
PubChem CID129016630
Molecular FormulaC29H39N7O3S2
Molecular Weight597.81 g/mol
Exact Mass597.26
IUPAC Nameethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(C)cs4)c(CN4CCCC4CC)s3)cn2)CC1
InChIInChI=1S/C29H39N7O3S2/c1-4-21-7-6-9-36(21)18-24-27(23-15-20(3)19-40-23)32-29(41-24)33-28(38)22-16-31-25(17-30-22)35-13-11-34(12-14-35)10-8-26(37)39-5-2/h15-17,19,21H,4-14,18H2,1-3H3,(H,32,33,38)
InChIKeyQCCNAHAEVLFJEP-UHFFFAOYSA-N
XLogP4.67
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.81
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (CID 129016630) is ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(C)cs4)c(CN4CCCC4CC)s3)cn2)CC1.
What is the InChIKey of ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The InChIKey is QCCNAHAEVLFJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O3S2/c1-4-21-7-6-9-36(21)18-24-27(23-15-20(3)19-40-23)32-29(41-24)33-28(38)22-16-31-25(17-30-22)35-13-11-34(12-14-35)10-8-26(37)39-5-2/h15-17,19,21H,4-14,18H2,1-3H3,(H,32,33,38).
What are the key properties of ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate has a molecular weight of 597.81 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-(4-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 129016630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).