ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C25H27N3O5S2 — CID 4100897

IUPACethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H27N3O5S2/c1-2-33-24(30)22-21(18-10-6-5-7-11-18)26-25(34-22)27-23(29)19-12-14-20(15-13-19)35(31,32)28-16-8-3-4-9-17-28/h5-7,10-15H,2-4,8-9,16-17H2,1H3,(H,26,27,29)
InChIKeyKIPSTRBADNXAAL-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.80
Rot. Bonds7

About ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 4100897) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID4100897
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Nameethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H27N3O5S2/c1-2-33-24(30)22-21(18-10-6-5-7-11-18)26-25(34-22)27-23(29)19-12-14-20(15-13-19)35(31,32)28-16-8-3-4-9-17-28/h5-7,10-15H,2-4,8-9,16-17H2,1H3,(H,26,27,29)
InChIKeyKIPSTRBADNXAAL-UHFFFAOYSA-N
XLogP4.80
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 4100897) is ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is KIPSTRBADNXAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-2-33-24(30)22-21(18-10-6-5-7-11-18)26-25(34-22)27-23(29)19-12-14-20(15-13-19)35(31,32)28-16-8-3-4-9-17-28/h5-7,10-15H,2-4,8-9,16-17H2,1H3,(H,26,27,29).
What are the key properties of ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4100897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).