tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate

C20H28N4O6S2 — CID 170945193

IUPACtert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
SMILESCOc1ccc(-c2sc(NC(C)=O)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N4O6S2/c1-12-17(31-18(23-12)24-13(2)25)14-7-8-15(29-6)16(11-14)32(27,28)22-10-9-21-19(26)30-20(3,4)5/h7-8,11,22H,9-10H2,1-6H3,(H,21,26)(H,23,24,25)
InChIKeyMDKOTARAGORYTH-UHFFFAOYSA-N
MW484.60 g/mol
LogP2.89
Rot. Bonds8

About tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate (PubChem CID 170945193) has the molecular formula C20H28N4O6S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
PubChem CID170945193
Molecular FormulaC20H28N4O6S2
Molecular Weight484.60 g/mol
Exact Mass484.15
IUPAC Nametert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
SMILESCOc1ccc(-c2sc(NC(C)=O)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N4O6S2/c1-12-17(31-18(23-12)24-13(2)25)14-7-8-15(29-6)16(11-14)32(27,28)22-10-9-21-19(26)30-20(3,4)5/h7-8,11,22H,9-10H2,1-6H3,(H,21,26)(H,23,24,25)
InChIKeyMDKOTARAGORYTH-UHFFFAOYSA-N
XLogP2.89
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 87061302
CID 87061302
CID 127031333
CID 127031333
CID 170945186
CID 170945186
CID 170945189
CID 170945189
CID 170945195
CID 170945195
CID 170945198
CID 170945198
CID 170945200
CID 170945200
CID 170945201
CID 170945201
CID 170945204
CID 170945204
CID 170945206
CID 170945206
CID 170945207
CID 170945207
CID 172397871
CID 172397871

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate (CID 170945193) is tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate is COc1ccc(-c2sc(NC(C)=O)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is MDKOTARAGORYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O6S2/c1-12-17(31-18(23-12)24-13(2)25)14-7-8-15(29-6)16(11-14)32(27,28)22-10-9-21-19(26)30-20(3,4)5/h7-8,11,22H,9-10H2,1-6H3,(H,21,26)(H,23,24,25).
What are the key properties of tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 484.60 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 170945193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).