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

C24H36N4O6S2 — CID 170945204

IUPACtert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
SMILESCCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C24H36N4O6S2/c1-7-8-9-10-20(29)28-22-27-16(2)21(35-22)17-11-12-18(33-6)19(15-17)36(31,32)26-14-13-25-23(30)34-24(3,4)5/h11-12,15,26H,7-10,13-14H2,1-6H3,(H,25,30)(H,27,28,29)
InChIKeyRYKRXUZWUVDWLV-UHFFFAOYSA-N
MW540.71 g/mol
LogP4.45
Rot. Bonds12

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

tert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate (PubChem CID 170945204) has the molecular formula C24H36N4O6S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
PubChem CID170945204
Molecular FormulaC24H36N4O6S2
Molecular Weight540.71 g/mol
Exact Mass540.21
IUPAC Nametert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
SMILESCCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C24H36N4O6S2/c1-7-8-9-10-20(29)28-22-27-16(2)21(35-22)17-11-12-18(33-6)19(15-17)36(31,32)26-14-13-25-23(30)34-24(3,4)5/h11-12,15,26H,7-10,13-14H2,1-6H3,(H,25,30)(H,27,28,29)
InChIKeyRYKRXUZWUVDWLV-UHFFFAOYSA-N
XLogP4.45
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.45
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

N-[5-[3-(2-hydroxyethylsulfamoyl)-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87061302
N-[5-[3-(2-hydroxyethylsulfamoyl)-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 127031333
tert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
CID 170945186
tert-butyl N-[(3R)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpiperidin-3-yl]carbamate
CID 170945189
tert-butyl N-[2-[[5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
CID 170945193
tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate
CID 170945195
tert-butyl N-[2-[[5-[2-(butanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
CID 170945198
tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate
CID 170945200
tert-butyl N-[2-[[5-[2-(butylcarbamoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
CID 170945201
tert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 170945206
tert-butyl N-[2-[[2-methoxy-5-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]phenyl]sulfonylamino]ethyl]carbamate
CID 170945207
N-[5-[3-(diethylsulfamoyl)-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2-phenylacetamide
CID 172397871

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate (CID 170945204) is tert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate is CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1.
What is the InChIKey of tert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is RYKRXUZWUVDWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O6S2/c1-7-8-9-10-20(29)28-22-27-16(2)21(35-22)17-11-12-18(33-6)19(15-17)36(31,32)26-14-13-25-23(30)34-24(3,4)5/h11-12,15,26H,7-10,13-14H2,1-6H3,(H,25,30)(H,27,28,29).
What are the key properties of tert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 540.71 g/mol, XLogP of 4.45, 12 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-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 170945204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).