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

C25H38N4O6S2 — CID 170945186

IUPACtert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
SMILESCCCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C25H38N4O6S2/c1-7-8-9-10-11-21(30)29-23-28-17(2)22(36-23)18-12-13-19(34-6)20(16-18)37(32,33)27-15-14-26-24(31)35-25(3,4)5/h12-13,16,27H,7-11,14-15H2,1-6H3,(H,26,31)(H,28,29,30)
InChIKeyRPALZVJYQMPSPE-UHFFFAOYSA-N
MW554.74 g/mol
LogP4.84
Rot. Bonds13

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

tert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate (PubChem CID 170945186) has the molecular formula C25H38N4O6S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
PubChem CID170945186
Molecular FormulaC25H38N4O6S2
Molecular Weight554.74 g/mol
Exact Mass554.22
IUPAC Nametert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate
SMILESCCCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C25H38N4O6S2/c1-7-8-9-10-11-21(30)29-23-28-17(2)22(36-23)18-12-13-19(34-6)20(16-18)37(32,33)27-15-14-26-24(31)35-25(3,4)5/h12-13,16,27H,7-11,14-15H2,1-6H3,(H,26,31)(H,28,29,30)
InChIKeyRPALZVJYQMPSPE-UHFFFAOYSA-N
XLogP4.84
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate (CID 170945186) is tert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate is CCCCCCC(=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-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is RPALZVJYQMPSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O6S2/c1-7-8-9-10-11-21(30)29-23-28-17(2)22(36-23)18-12-13-19(34-6)20(16-18)37(32,33)27-15-14-26-24(31)35-25(3,4)5/h12-13,16,27H,7-11,14-15H2,1-6H3,(H,26,31)(H,28,29,30).
What are the key properties of tert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[5-[2-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 554.74 g/mol, XLogP of 4.84, 13 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-(heptanoylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 170945186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).