ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate

C26H30N4O4S3 — CID 59136135

IUPACethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cnc(-c3cc4cccc(N(CC)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1
InChIInChI=1S/C26H30N4O4S3/c1-3-30(37(32,33)23-9-6-14-35-23)22-8-5-7-19-15-21(28-24(19)22)25-27-16-20(36-25)17-29-12-10-18(11-13-29)26(31)34-4-2/h5-9,14-16,18,28H,3-4,10-13,17H2,1-2H3
InChIKeyJZQZVKDUEXHXMY-UHFFFAOYSA-N
MW558.75 g/mol
LogP5.34
Rot. Bonds9

About ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 59136135) has the molecular formula C26H30N4O4S3 and a molecular weight of 558.75 g/mol. Its IUPAC name is ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
PubChem CID59136135
Molecular FormulaC26H30N4O4S3
Molecular Weight558.75 g/mol
Exact Mass558.14
IUPAC Nameethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cnc(-c3cc4cccc(N(CC)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1
InChIInChI=1S/C26H30N4O4S3/c1-3-30(37(32,33)23-9-6-14-35-23)22-8-5-7-19-15-21(28-24(19)22)25-27-16-20(36-25)17-29-12-10-18(11-13-29)26(31)34-4-2/h5-9,14-16,18,28H,3-4,10-13,17H2,1-2H3
InChIKeyJZQZVKDUEXHXMY-UHFFFAOYSA-N
XLogP5.34
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate (CID 59136135) is ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cnc(-c3cc4cccc(N(CC)S(=O)(=O)c5cccs5)c4[nH]3)s2)CC1.
What is the InChIKey of ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate?
The InChIKey is JZQZVKDUEXHXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S3/c1-3-30(37(32,33)23-9-6-14-35-23)22-8-5-7-19-15-21(28-24(19)22)25-27-16-20(36-25)17-29-12-10-18(11-13-29)26(31)34-4-2/h5-9,14-16,18,28H,3-4,10-13,17H2,1-2H3.
What are the key properties of ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 558.75 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[7-[ethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 59136135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).