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

C26H38N4O6S2 — CID 170945206

IUPACtert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate
SMILESCCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)c2)s1
InChIInChI=1S/C26H38N4O6S2/c1-7-8-9-10-22(31)29-24-27-17(2)23(37-24)18-11-12-20(35-6)21(15-18)38(33,34)30-14-13-19(16-30)28-25(32)36-26(3,4)5/h11-12,15,19H,7-10,13-14,16H2,1-6H3,(H,28,32)(H,27,29,31)/t19-/m0/s1
InChIKeyVKSSMAXPIUDWFF-IBGZPJMESA-N
MW566.75 g/mol
LogP4.93
Rot. Bonds10

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

tert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate (PubChem CID 170945206) has the molecular formula C26H38N4O6S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate
PubChem CID170945206
Molecular FormulaC26H38N4O6S2
Molecular Weight566.75 g/mol
Exact Mass566.22
IUPAC Nametert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate
SMILESCCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)c2)s1
InChIInChI=1S/C26H38N4O6S2/c1-7-8-9-10-22(31)29-24-27-17(2)23(37-24)18-11-12-20(35-6)21(15-18)38(33,34)30-14-13-19(16-30)28-25(32)36-26(3,4)5/h11-12,15,19H,7-10,13-14,16H2,1-6H3,(H,28,32)(H,27,29,31)/t19-/m0/s1
InChIKeyVKSSMAXPIUDWFF-IBGZPJMESA-N
XLogP4.93
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 54.93
H-Bond Donors ≤ 52
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
PI4KIII beta inhibitor 4
CID 170945204
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-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate (CID 170945206) is tert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate is CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)c2)s1.
What is the InChIKey of tert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate?
The InChIKey is VKSSMAXPIUDWFF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H38N4O6S2/c1-7-8-9-10-22(31)29-24-27-17(2)23(37-24)18-11-12-20(35-6)21(15-18)38(33,34)30-14-13-19(16-30)28-25(32)36-26(3,4)5/h11-12,15,19H,7-10,13-14,16H2,1-6H3,(H,28,32)(H,27,29,31)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate has a molecular weight of 566.75 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[5-[2-(hexanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 170945206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).